species(
    label = '[CH2]CO[C](CC)C(=C)O(6316)',
    structure = SMILES('[CH2]COC(CC)=C([CH2])O'),
    E0 = (-130.022,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.41065,0.118121,-0.000118627,5.86199e-08,-1.1031e-11,-15387.8,39.8069], Tmin=(100,'K'), Tmax=(1430.45,'K')), NASAPolynomial(coeffs=[29.27,0.0194917,-4.67497e-06,6.05387e-10,-3.42763e-14,-23424.1,-120.785], Tmin=(1430.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-130.022,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(CJCO)"""),
)

species(
    label = 'C2H4(21)',
    structure = SMILES('C=C'),
    E0 = (42.0619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2334.71,'J/mol'), sigma=(3.971,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.9592,-0.00757051,5.7099e-05,-6.91588e-08,2.69884e-11,5089.78,4.0973], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.99183,0.0104834,-3.71721e-06,5.94628e-10,-3.5363e-14,4268.66,-0.269082], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(42.0619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(133.032,'J/(mol*K)'), label="""C2H4""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C=C(O)C(=O)CC(4626)',
    structure = SMILES('C=C(O)C(=O)CC'),
    E0 = (-358.468,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,332.629,332.633],'cm^-1')),
        HinderedRotor(inertia=(0.152178,'amu*angstrom^2'), symmetry=1, barrier=(11.9524,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152152,'amu*angstrom^2'), symmetry=1, barrier=(11.9478,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152157,'amu*angstrom^2'), symmetry=1, barrier=(11.9534,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152209,'amu*angstrom^2'), symmetry=1, barrier=(11.954,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4071.48,'J/mol'), sigma=(6.49965,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=635.96 K, Pc=33.65 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.785843,0.0702816,-6.54766e-05,3.23543e-08,-6.53762e-12,-42997.7,22.9463], Tmin=(100,'K'), Tmax=(1175.98,'K')), NASAPolynomial(coeffs=[12.9689,0.0288414,-1.26178e-05,2.38822e-09,-1.6711e-13,-45863,-37.8049], Tmin=(1175.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-358.468,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]C(O)=C([O])CC(4557)',
    structure = SMILES('[CH2]C(O)=C([O])CC'),
    E0 = (-184.943,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,402.631,402.631],'cm^-1')),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100034,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4303.36,'J/mol'), sigma=(7.05412,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=672.18 K, Pc=27.82 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.516209,0.0797578,-7.96062e-05,3.90546e-08,-7.19184e-12,-22064.1,30.4076], Tmin=(100,'K'), Tmax=(1528.49,'K')), NASAPolynomial(coeffs=[20.9225,0.0119894,-1.65417e-06,6.23996e-11,2.30461e-15,-27255.3,-77.6604], Tmin=(1528.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-184.943,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2][C](O)C1(CC)CCO1(6566)',
    structure = SMILES('[CH2][C](O)C1(CC)CCO1'),
    E0 = (-6.3205,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.27325,0.104881,-0.000102898,5.53903e-08,-1.17604e-11,-560.854,35.2087], Tmin=(100,'K'), Tmax=(1232.94,'K')), NASAPolynomial(coeffs=[19.0131,0.0336238,-9.58552e-06,1.35463e-09,-7.78089e-14,-5149.57,-65.2318], Tmin=(1232.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.3205,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(486.397,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CJCO) + radical(C2CsJOH)"""),
)

species(
    label = 'H(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH2]C(O)=C(CC)OC=C(6567)',
    structure = SMILES('[CH2]C(O)=C(CC)OC=C'),
    E0 = (-186.291,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.997975,0.0957548,-6.67874e-05,6.11452e-09,8.15019e-12,-22212.8,36.4474], Tmin=(100,'K'), Tmax=(955.529,'K')), NASAPolynomial(coeffs=[23.7686,0.0251901,-7.99413e-06,1.36093e-09,-9.46071e-14,-28457.5,-89.8203], Tmin=(955.529,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-186.291,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=C(O)CJ)"""),
)

species(
    label = 'OH(5)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.4858,0.00133397,-4.70043e-06,5.64379e-09,-2.06318e-12,3411.96,1.99788], Tmin=(100,'K'), Tmax=(1005.25,'K')), NASAPolynomial(coeffs=[2.88225,0.00103869,-2.35652e-07,1.40229e-11,6.34581e-16,3669.56,5.59053], Tmin=(1005.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH2]COC(=C=C)CC(6568)',
    structure = SMILES('[CH2]COC(=C=C)CC'),
    E0 = (102.224,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (111.162,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.614673,0.0901322,-7.3186e-05,2.64443e-08,-2.55977e-12,12470.6,31.6592], Tmin=(100,'K'), Tmax=(1073.87,'K')), NASAPolynomial(coeffs=[19.9605,0.0296567,-1.12907e-05,2.03589e-09,-1.40585e-13,7119.56,-73.4097], Tmin=(1073.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(102.224,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CJCO)"""),
)

species(
    label = '[CH2]C(O)=C(CC)O[CH]C(6569)',
    structure = SMILES('[CH2]C(O)=C(CC)O[CH]C'),
    E0 = (-147.684,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.65421,0.122696,-0.000127181,6.41338e-08,-1.22428e-11,-17502.5,39.5187], Tmin=(100,'K'), Tmax=(1420.71,'K')), NASAPolynomial(coeffs=[30.7581,0.0170896,-3.50306e-06,3.83651e-10,-1.92174e-14,-25832.3,-129.312], Tmin=(1420.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-147.684,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCsJOC(O)) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2]COC(CC)=C(C)[O](6570)',
    structure = SMILES('[CH2]COC(CC)=C(C)[O]'),
    E0 = (-151.134,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.47907,0.107446,-0.000101726,4.93632e-08,-9.42258e-12,-17969,37.2693], Tmin=(100,'K'), Tmax=(1278.33,'K')), NASAPolynomial(coeffs=[23.3686,0.0296965,-1.04957e-05,1.78594e-09,-1.18121e-13,-24321.8,-88.708], Tmin=(1278.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-151.134,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CJCO) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]COC([CH]C)=C(C)O(6571)',
    structure = SMILES('[CH2]COC([CH]C)=C(C)O'),
    E0 = (-89.037,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,325,375,415,465,420,450,1700,1750,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.38553,0.103182,-7.55538e-05,1.06582e-08,7.20678e-12,-10501,37.9232], Tmin=(100,'K'), Tmax=(963.485,'K')), NASAPolynomial(coeffs=[25.7742,0.0251496,-8.12815e-06,1.4096e-09,-9.92201e-14,-17346.3,-100.46], Tmin=(963.485,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-89.037,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCJCO) + radical(CJCO)"""),
)

species(
    label = '[CH2]C(O)=C([CH]C)OCC(6572)',
    structure = SMILES('[CH2]C(O)=C([CH]C)OCC'),
    E0 = (-141.709,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.26267,0.0984492,-5.86583e-05,-9.86347e-09,1.54883e-11,-16838.4,37.5386], Tmin=(100,'K'), Tmax=(943.028,'K')), NASAPolynomial(coeffs=[26.4848,0.0232312,-6.57996e-06,1.08483e-09,-7.6717e-14,-23960.5,-104.714], Tmin=(943.028,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-141.709,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCJCO) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2][CH]OC(CC)=C(C)O(6573)',
    structure = SMILES('[CH2][CH]OC(CC)=C(C)O'),
    E0 = (-95.0117,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,325,375,415,465,420,450,1700,1750,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.45665,0.123705,-0.000131257,6.823e-08,-1.35697e-11,-11179.2,39.4428], Tmin=(100,'K'), Tmax=(1302.68,'K')), NASAPolynomial(coeffs=[29.8321,0.0194541,-5.33686e-06,7.80246e-10,-4.7926e-14,-19158.4,-123.207], Tmin=(1302.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-95.0117,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCsJOC(O)) + radical(CJCO)"""),
)

species(
    label = '[CH2]COC(C[CH2])=C(C)O(6574)',
    structure = SMILES('[CH2]COC(C[CH2])=C(C)O'),
    E0 = (-83.6927,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.5601,0.109331,-9.53199e-05,3.3253e-08,-1.41478e-12,-9854.2,37.8398], Tmin=(100,'K'), Tmax=(986.95,'K')), NASAPolynomial(coeffs=[25.1394,0.0269218,-9.28369e-06,1.62447e-09,-1.12514e-13,-16381,-96.985], Tmin=(986.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-83.6927,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CJCO) + radical(RCCJ)"""),
)

species(
    label = '[CH2]CC(OCC)=C([CH2])O(6575)',
    structure = SMILES('[CH2]CC(OCC)=C([CH2])O'),
    E0 = (-136.365,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.42157,0.104418,-7.7825e-05,1.20168e-08,7.13563e-12,-16192.3,37.3987], Tmin=(100,'K'), Tmax=(953.286,'K')), NASAPolynomial(coeffs=[25.7492,0.0251727,-7.8323e-06,1.32242e-09,-9.18854e-14,-22952.2,-100.67], Tmin=(953.286,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-136.365,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(RCCJ) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2]C([O])=C(CC)OCC(6576)',
    structure = SMILES('[CH2]C([O])=C(CC)OCC'),
    E0 = (-203.807,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.12433,0.100093,-7.62675e-05,1.87111e-08,2.71518e-12,-24316.5,36.0459], Tmin=(100,'K'), Tmax=(976.99,'K')), NASAPolynomial(coeffs=[22.3922,0.0305298,-1.04873e-05,1.81691e-09,-1.24631e-13,-30186.8,-83.3865], Tmin=(976.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-203.807,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C2H4(T)(94)',
    structure = SMILES('[CH2][CH2]'),
    E0 = (318.146,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,180,1436.54,1437.15,2688.96,2689.16],'cm^-1')),
        HinderedRotor(inertia=(0.0257549,'amu*angstrom^2'), symmetry=1, barrier=(17.2441,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.40736,0.0100312,6.40927e-06,-1.41291e-08,5.92671e-12,38288.2,6.11703], Tmin=(100,'K'), Tmax=(954.26,'K')), NASAPolynomial(coeffs=[5.52249,0.00856173,-2.90743e-06,5.02353e-10,-3.44572e-14,37547.8,-5.75276], Tmin=(954.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.146,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""C2H4(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C[O](96)',
    structure = SMILES('[CH2]C[O]'),
    E0 = (188.892,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,1398.33],'cm^-1')),
        HinderedRotor(inertia=(0.00547724,'amu*angstrom^2'), symmetry=1, barrier=(7.58298,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.57171,0.0102136,5.90913e-06,-7.99869e-09,2.07078e-12,22733,11.7517], Tmin=(100,'K'), Tmax=(1490.84,'K')), NASAPolynomial(coeffs=[4.741,0.01502,-6.91914e-06,1.31179e-09,-8.9824e-14,21501.6,2.68291], Tmin=(1490.84,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(188.892,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CJCO) + radical(CCOJ)"""),
)

species(
    label = '[CH2]C(O)=[C]CC(4618)',
    structure = SMILES('[CH2]C(O)=[C]CC'),
    E0 = (129.652,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,363.856],'cm^-1')),
        HinderedRotor(inertia=(0.133029,'amu*angstrom^2'), symmetry=1, barrier=(12.4987,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.133026,'amu*angstrom^2'), symmetry=1, barrier=(12.4985,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.133031,'amu*angstrom^2'), symmetry=1, barrier=(12.4984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.133053,'amu*angstrom^2'), symmetry=1, barrier=(12.4985,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.906588,0.0600581,-4.15031e-05,4.57085e-09,4.70951e-12,15712.2,24.2074], Tmin=(100,'K'), Tmax=(943.802,'K')), NASAPolynomial(coeffs=[15.3144,0.0182743,-5.7356e-06,9.4915e-10,-6.41253e-14,12134,-49.0174], Tmin=(943.802,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(129.652,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(O)CJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2]COC1(CC)C[C]1O(6577)',
    structure = SMILES('[CH2]COC1(CC)C[C]1O'),
    E0 = (3.00269,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.950861,0.105646,-0.000102355,5.26725e-08,-1.0941e-11,542.159,34.8834], Tmin=(100,'K'), Tmax=(1158.17,'K')), NASAPolynomial(coeffs=[18.3723,0.0389082,-1.59181e-05,2.91691e-09,-2.00681e-13,-3933.69,-61.177], Tmin=(1158.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(3.00269,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(C2CsJOH) + radical(CJCO)"""),
)

species(
    label = '[CH2]C1(O)CCO[C]1CC(6388)',
    structure = SMILES('[CH2]C1(O)CCO[C]1CC'),
    E0 = (-80.2798,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.486945,0.0938945,-7.44939e-05,2.47507e-08,4.17474e-13,-9489.26,29.9259], Tmin=(100,'K'), Tmax=(868.258,'K')), NASAPolynomial(coeffs=[15.3008,0.0397038,-1.29076e-05,2.05942e-09,-1.30936e-13,-12929.7,-48.0353], Tmin=(868.258,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-80.2798,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(490.554,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Tetrahydrofuran) + radical(CJC(C)2O) + radical(C2CsJOCs)"""),
)

species(
    label = 'C=COC(CC)=C(C)O(6578)',
    structure = SMILES('C=COC(CC)=C(C)O'),
    E0 = (-345.207,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.981811,0.0954412,-6.43528e-05,7.87639e-09,5.9312e-12,-41327,35.6999], Tmin=(100,'K'), Tmax=(991.557,'K')), NASAPolynomial(coeffs=[22.3886,0.0306486,-1.094e-05,1.95373e-09,-1.36626e-13,-47411,-84.1594], Tmin=(991.557,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-345.207,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'CH2(S)(23)',
    structure = SMILES('[CH2]'),
    E0 = (419.862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1369.36,2789.41,2993.36],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(419.862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]COC(C)=C([CH2])O(6579)',
    structure = SMILES('[CH2]COC(C)=C([CH2])O'),
    E0 = (-107.377,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.58216,0.104232,-0.000109611,5.62972e-08,-1.09639e-11,-12697.6,33.9142], Tmin=(100,'K'), Tmax=(1385.38,'K')), NASAPolynomial(coeffs=[26.215,0.0149323,-3.1333e-06,3.47484e-10,-1.73479e-14,-19531.9,-106.121], Tmin=(1385.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-107.377,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CJCO) + radical(C=C(O)CJ)"""),
)

species(
    label = 'CCC1OCCCC=1O(6549)',
    structure = SMILES('CCC1OCCCC=1O'),
    E0 = (-433.382,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0096284,0.0627439,3.7177e-05,-1.03774e-07,4.78613e-11,-51957.1,27.4895], Tmin=(100,'K'), Tmax=(930.783,'K')), NASAPolynomial(coeffs=[23.4843,0.0257346,-6.11384e-06,9.58274e-10,-7.06099e-14,-59093.9,-98.9414], Tmin=(930.783,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-433.382,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(494.711,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(3,4-Dihydro-2H-pyran)"""),
)

species(
    label = '[CH2]CC([CH2])(O)C(=O)CC(6318)',
    structure = SMILES('[CH2]CC([CH2])(O)C(=O)CC'),
    E0 = (-94.3227,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180,180,1600,1714.53,2796.77,3200],'cm^-1')),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4369.31,'J/mol'), sigma=(7.38606,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=682.48 K, Pc=24.6 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.33096,0.122451,-0.000154591,1.07306e-07,-3.00235e-11,-11157.1,37.1524], Tmin=(100,'K'), Tmax=(871.218,'K')), NASAPolynomial(coeffs=[15.83,0.0436639,-1.89463e-05,3.51334e-09,-2.41133e-13,-14147.4,-43.2742], Tmin=(871.218,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-94.3227,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(RCCJ) + radical(CJC(C)(C=O)O)"""),
)

species(
    label = '[CH2]COC(CC)C([CH2])=O(6580)',
    structure = SMILES('[CH2]COC(CC)C(=C)[O]'),
    E0 = (-95.0753,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.829673,0.100835,-9.08775e-05,4.30972e-08,-8.2644e-12,-11256.6,38.2857], Tmin=(100,'K'), Tmax=(1246.85,'K')), NASAPolynomial(coeffs=[18.6702,0.0382778,-1.56195e-05,2.85833e-09,-1.96309e-13,-16119.3,-60.092], Tmin=(1246.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-95.0753,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(CJCO)"""),
)

species(
    label = 'CH2(19)',
    structure = SMILES('[CH2]'),
    E0 = (381.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1032.72,2936.3,3459],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.8328,0.000224446,4.68033e-06,-6.04743e-09,2.59009e-12,45920.8,1.40666], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16229,0.00281798,-7.56235e-07,5.05446e-11,5.65236e-15,46099.1,4.77656], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(381.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]O[C](CC)C(=C)O(5968)',
    structure = SMILES('[CH2]OC(CC)=C([CH2])O'),
    E0 = (-112.056,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.489285,0.0841451,-5.17531e-05,-7.25708e-09,1.30978e-11,-13302.2,32.9216], Tmin=(100,'K'), Tmax=(938.082,'K')), NASAPolynomial(coeffs=[23.4228,0.0185323,-4.96014e-06,7.94427e-10,-5.60363e-14,-19387.9,-89.4367], Tmin=(938.082,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-112.056,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=COCJ) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2]COC(=[C]O)CC(6581)',
    structure = SMILES('[CH2]COC(=[C]O)CC'),
    E0 = (-7.40335,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.727653,0.0912219,-7.10346e-05,1.26598e-08,5.92883e-12,-708.567,34.1904], Tmin=(100,'K'), Tmax=(945.358,'K')), NASAPolynomial(coeffs=[23.5494,0.0192442,-5.60816e-06,9.21113e-10,-6.39768e-14,-6672.44,-88.834], Tmin=(945.358,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-7.40335,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + radical(CJCO) + radical(C=CJO)"""),
)

species(
    label = '[CH2]COC(=CC)C(=C)O(6582)',
    structure = SMILES('[CH2]COC(=CC)C(=C)O'),
    E0 = (-177.165,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.05508,0.117995,-0.000125843,6.64817e-08,-1.35145e-11,-21077.1,34.1205], Tmin=(100,'K'), Tmax=(1244.92,'K')), NASAPolynomial(coeffs=[27.4227,0.0209994,-6.22545e-06,9.53266e-10,-5.97706e-14,-28239.8,-113.841], Tmin=(1244.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-177.165,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CJCO)"""),
)

species(
    label = 'CH3(17)',
    structure = SMILES('[CH3]'),
    E0 = (136.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([604.263,1333.71,1492.19,2836.77,2836.77,3806.92],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(136.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH3""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]COC(=C)C(=C)O(6583)',
    structure = SMILES('[CH2]COC(=C)C(=C)O'),
    E0 = (-141.139,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,3615,1277.5,1000,3000,3100,440,815,1455,1000,325,375,415,465,420,450,1700,1750,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (113.134,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.62875,0.104997,-0.000114245,5.96687e-08,-1.17374e-11,-16756.4,30.7854], Tmin=(100,'K'), Tmax=(1380.9,'K')), NASAPolynomial(coeffs=[27.1697,0.0115321,-1.80643e-06,1.17476e-10,-2.35922e-15,-23752.1,-113.976], Tmin=(1380.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-141.139,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CJCO)"""),
)

species(
    label = '[CH2]COC([CH]C)C(=C)O(6584)',
    structure = SMILES('[CH2]COC([CH]C)C(=C)O'),
    E0 = (-32.978,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.24807,0.102514,-8.50553e-05,3.01751e-08,-2.3787e-12,-3766.23,40.7825], Tmin=(100,'K'), Tmax=(1046.5,'K')), NASAPolynomial(coeffs=[22.9071,0.0307087,-1.15473e-05,2.0859e-09,-1.44968e-13,-9945.61,-82.2189], Tmin=(1046.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-32.978,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CCJCO) + radical(CJCO)"""),
)

species(
    label = '[CH2][CH]OC(CC)C(=C)O(6585)',
    structure = SMILES('[CH2][CH]OC(CC)C(=C)O'),
    E0 = (-52.4241,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.89635,0.116506,-0.000118799,6.07453e-08,-1.20851e-11,-6081.69,40.0605], Tmin=(100,'K'), Tmax=(1234.96,'K')), NASAPolynomial(coeffs=[25.9719,0.0262407,-9.16102e-06,1.55956e-09,-1.03743e-13,-12964.9,-100.269], Tmin=(1234.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-52.4241,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CJCO) + radical(CCsJOCs)"""),
)

species(
    label = '[CH2]COC(C[CH2])C(=C)O(6586)',
    structure = SMILES('[CH2]COC(C[CH2])C(=C)O'),
    E0 = (-27.6337,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.39352,0.108268,-0.000103142,5.00861e-08,-9.6076e-12,-3120.69,40.5975], Tmin=(100,'K'), Tmax=(1266.31,'K')), NASAPolynomial(coeffs=[22.9322,0.0314283,-1.21233e-05,2.16846e-09,-1.47566e-13,-9281.53,-82.5038], Tmin=(1266.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-27.6337,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CJCO) + radical(RCCJ)"""),
)

species(
    label = '[CH]=C(O)C(CC)OC[CH2](6587)',
    structure = SMILES('[CH]=C(O)C(CC)OC[CH2]'),
    E0 = (14.2161,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.4725,0.110698,-0.000108192,5.38647e-08,-1.05767e-11,1914.97,39.4965], Tmin=(100,'K'), Tmax=(1239.35,'K')), NASAPolynomial(coeffs=[23.1333,0.0312835,-1.20753e-05,2.16211e-09,-1.47342e-13,-4184.07,-84.4922], Tmin=(1239.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(14.2161,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CJCO) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C(O)[C](CC)OCC(6588)',
    structure = SMILES('[CH]C(O)=C(CC)OCC'),
    E0 = (-129.844,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,960,1120,1280,1440,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.42537,0.103088,-6.38019e-05,-8.20388e-11,1.00844e-11,-15406.7,36.0452], Tmin=(100,'K'), Tmax=(975.352,'K')), NASAPolynomial(coeffs=[24.3491,0.0333018,-1.17134e-05,2.06977e-09,-1.44392e-13,-22143,-96.4162], Tmin=(975.352,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-129.844,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'CC[C]1OCCC[C]1O(6560)',
    structure = SMILES('CC[C]1OCCC[C]1O'),
    E0 = (-119.505,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.290265,0.0882342,-7.04293e-05,3.33745e-08,-6.65572e-12,-14213.5,30.7746], Tmin=(100,'K'), Tmax=(1186.51,'K')), NASAPolynomial(coeffs=[12.576,0.0448595,-1.55952e-05,2.56504e-09,-1.64188e-13,-17266.7,-33.4982], Tmin=(1186.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.505,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(494.711,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxane) + radical(C2CsJOH) + radical(C2CsJOCs)"""),
)

species(
    label = 'C=COC(CC)C(=C)O(6589)',
    structure = SMILES('C=COC(CC)C(=C)O'),
    E0 = (-356.603,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.2692,0.0903333,-1.84704e-05,-6.18286e-08,3.61288e-11,-42676.3,35.4251], Tmin=(100,'K'), Tmax=(937.406,'K')), NASAPolynomial(coeffs=[31.2158,0.0161626,-2.90928e-06,4.44499e-10,-3.83127e-14,-51598.1,-134.299], Tmin=(937.406,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-356.603,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C(O)C(=CC)OCC(6590)',
    structure = SMILES('C=C(O)C(=CC)OCC'),
    E0 = (-388.754,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.53031,0.108465,-9.11957e-05,2.84626e-08,4.68655e-13,-46545.4,31.6009], Tmin=(100,'K'), Tmax=(975.67,'K')), NASAPolynomial(coeffs=[24.9881,0.0274645,-9.27846e-06,1.60689e-09,-1.1093e-13,-53039.3,-102.443], Tmin=(975.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-388.754,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]COC([CH2])(C)C(=C)O(6591)',
    structure = SMILES('[CH2]COC([CH2])(C)C(=C)O'),
    E0 = (-45.3179,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,180,180,180,470.478,669.69,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.85903,0.122349,-0.000136919,7.83022e-08,-1.74955e-11,-5233.88,38.5131], Tmin=(100,'K'), Tmax=(1100.4,'K')), NASAPolynomial(coeffs=[23.6155,0.0297479,-1.06909e-05,1.82774e-09,-1.21196e-13,-10840.3,-86.8239], Tmin=(1100.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-45.3179,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + longDistanceInteraction_noncyclic(OsCs-ST) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CJCO) + radical(CJC(C)OC)"""),
)

species(
    label = 'C=C(O)C1(CC)CCO1(6320)',
    structure = SMILES('C=C(O)C1(CC)CCO1'),
    E0 = (-316.236,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.333901,0.0737621,1.16215e-05,-8.57274e-08,4.51638e-11,-37858,31.3898], Tmin=(100,'K'), Tmax=(891.025,'K')), NASAPolynomial(coeffs=[24.3828,0.0224904,-2.54522e-06,5.1675e-11,2.67227e-15,-44632,-98.2978], Tmin=(891.025,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-316.236,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(490.554,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Oxetane)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43376e-09,2.58636e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.9759,0.00164141,-7.19722e-07,1.25378e-10,-7.91526e-15,-1025.84,5.53757], Tmin=(1817.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.69489,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'Ne',
    structure = SMILES('[Ne]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (20.1797,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1235.53,'J/mol'), sigma=(3.758e-10,'m'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ne""", comment="""Thermo library: primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (-130.022,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-6.3205,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (32.2711,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (130.596,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-93.5099,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (28.3416,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (72.553,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (329.363,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-83.58,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-5.78788,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-28.0455,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-80.2328,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-49.2712,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (133.203,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (318.544,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (101.194,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-44.2504,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-105.049,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (312.497,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-121.822,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (13.0912,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (9.65118,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (269.507,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (374.16,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (35.1285,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (-14.799,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (6.62721,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (128.524,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (12.5534,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (41.0257,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (150.196,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (2.43318,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (-104.5,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (-66.6223,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (-112.24,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (112,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (-121.738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['C2H4(21)', 'C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2][C](O)C1(CC)CCO1(6566)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.20551e+07,'s^-1'), n=1.225, Ea=(123.702,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 122.3 to 123.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[CH2]C(O)=C(CC)OC=C(6567)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(2.182e+10,'cm^3/(mol*s)'), n=0.859, Ea=(6.76971,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Cds-OsH_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['OH(5)', '[CH2]COC(=C=C)CC(6568)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(41610,'cm^3/(mol*s)'), n=2.487, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 214 used for Ca_Cds-HH;OJ_pri
Exact match found for rate rule [Ca_Cds-HH;OJ_pri]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from -7.6 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction5',
    reactants = ['C2H4(21)', '[CH2]C(O)=C([O])CC(4557)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(3.77359,'m^3/(mol*s)'), n=1.61, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]C(O)=C(CC)O[CH]C(6569)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(3.7e+13,'s^-1','+|-',2), n=-0.1, Ea=(158.364,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1800,'K'), comment="""From training reaction 347 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]COC(CC)=C(C)[O](6570)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(5.4947e+07,'s^-1'), n=1.58167, Ea=(202.575,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_2Cd;C_rad_out_2H;XH_out] for rate rule [R3H_SS_2Cd;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]COC([CH]C)=C(C)O(6571)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(3e+10,'s^-1'), n=0, Ea=(418.4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]C(O)=C([CH]C)OCC(6572)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(262000,'s^-1'), n=1.62, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5H_SSSS;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2][CH]OC(CC)=C(C)O(6573)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.45388e+06,'s^-1'), n=1.705, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5H_SSMS;Y_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]COC(C[CH2])=C(C)O(6574)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(121000,'s^-1'), n=1.9, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 92 used for R5H_SSMS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R5H_SSMS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]CC(OCC)=C([CH2])O(6575)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(3690,'s^-1'), n=1.79, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 113 used for R6H_SSSSS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R6H_SSSSS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]C([O])=C(CC)OCC(6576)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(12584.6,'s^-1'), n=1.925, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_RSSMS;C_rad_out_2H;XH_out] for rate rule [R6H_RSSMS;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C2H4(T)(94)', '[CH2]C(O)=C([O])CC(4557)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(3.27681e+06,'m^3/(mol*s)'), n=0.151, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_rad/OneDe;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2]C[O](96)', '[CH2]C(O)=[C]CC(4618)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(3.87866e+07,'m^3/(mol*s)'), n=-0.180109, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_rad/NonDe] for rate rule [Cd_rad;O_rad/NonDe]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.2 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]COC1(CC)C[C]1O(6577)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(3.473e+12,'s^-1'), n=0.247, Ea=(231.216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_secNd;radadd_intra_cs] for rate rule [R3_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]C1(O)CCO[C]1CC(6388)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.95277e+09,'s^-1'), n=0.6, Ea=(85.772,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra_secNd;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['C=COC(CC)=C(C)O(6578)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction19',
    reactants = ['CH2(S)(23)', '[CH2]COC(C)=C([CH2])O(6579)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.87e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.146, Ea=(0.0118826,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 6 used for carbene;C_pri/Cd
Exact match found for rate rule [carbene;C_pri/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['CCC1OCCCC=1O(6549)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(2.53377e+11,'s^-1'), n=0.0685, Ea=(8.20064,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6;C_rad_out_2H;Cpri_rad_out_2H] + [R6_SSSDS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R6_SSSDS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(4235.27,'s^-1'), n=2.8, Ea=(143.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_CH2CH3;R_O] for rate rule [R_ROR;R1_doublebond;R2_doublebond_CH2CH3;R_O_C]
Euclidian distance = 2.0
family: ketoenol"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]COC(CC)C([CH2])=O(6580)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1290.48,'s^-1'), n=2.90375, Ea=(139.674,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond;R_O_H]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction23',
    reactants = ['CH2(19)', '[CH2]O[C](CC)C(=C)O(5968)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/O;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction24',
    reactants = ['CH2(19)', '[CH2]COC(=[C]O)CC(6581)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction25',
    reactants = ['H(3)', '[CH2]COC(=CC)C(=C)O(6582)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(25.3411,'m^3/(mol*s)'), n=1.79231, Ea=(0.501101,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-OneDe;HJ] for rate rule [Cds-CsH_Cds-CdOs;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction26',
    reactants = ['C2H4(T)(94)', 'C=C(O)C(=O)CC(4626)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.278e+07,'cm^3/(mol*s)'), n=2.09, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Od_CO-CdCs;YJ] for rate rule [Od_CO-CdCs;CJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction27',
    reactants = ['CH3(17)', '[CH2]COC(=C)C(=C)O(6583)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(0.0251059,'m^3/(mol*s)'), n=2.34905, Ea=(11.5788,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-OneDe;CsJ-HHH] for rate rule [Cds-HH_Cds-CdOs;CsJ-HHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction28',
    reactants = ['[CH2]COC([CH]C)C(=C)O(6584)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1.41e+08,'s^-1'), n=1.52, Ea=(161.502,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH2][CH]OC(CC)C(=C)O(6585)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(2.3012e-19,'s^-1'), n=9.03667, Ea=(64.9775,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;Y_rad_out;Cs_H_out_OneDe] for rate rule [R3H_SS_O;Y_rad_out;Cs_H_out_Cd]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH2]COC(C[CH2])C(=C)O(6586)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(5.14e-16,'s^-1'), n=8.15, Ea=(68.6594,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_2H;Cs_H_out_OneDe] for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_Cd]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH]=C(O)C(CC)OC[CH2](6587)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(6.04e+10,'s^-1'), n=0.59, Ea=(135.98,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;Cs_H_out_NonDe] for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_NDMustO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction32',
    reactants = ['[CH]=C(O)[C](CC)OCC(6588)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(22.7193,'s^-1'), n=3.21897, Ea=(132.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R6HJ_2;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['CC[C]1OCCC[C]1O(6560)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(1.46e+06,'s^-1'), n=1.02, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [R6_linear;doublebond_intra_secNd_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction34',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['C=COC(CC)C(=C)O(6589)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction35',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['C=C(O)C(=CC)OCC(6590)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(2.14e+09,'s^-1'), n=0.137, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_De] for rate rule [R5radEndo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction36',
    reactants = ['[CH2]COC([CH2])(C)C(=C)O(6591)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 2 used for cCs(-R!HR!H)CJ;CsJ-HH;CH3
Exact match found for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;CH3]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction37',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['C=C(O)C1(CC)CCO1(6320)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R4_SSS;C_rad_out_OneDe/Cs;Cpri_rad_out_2H]
Euclidian distance = 3.0
family: Birad_recombination"""),
)

network(
    label = '1351',
    isomers = [
        '[CH2]CO[C](CC)C(=C)O(6316)',
    ],
    reactants = [
        ('C2H4(21)', 'C=C(O)C(=O)CC(4626)'),
        ('C2H4(21)', '[CH2]C(O)=C([O])CC(4557)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '1351',
    Tmin = (300,'K'),
    Tmax = (2000,'K'),
    Tcount = 8,
    Tlist = ([302.47,323.145,369.86,455.987,609.649,885.262,1353.64,1896.74],'K'),
    Pmin = (0.01,'bar'),
    Pmax = (100,'bar'),
    Pcount = 5,
    Plist = ([0.0125282,0.0667467,1,14.982,79.8202],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)


c821797840584f4ec88ce3348d339516b007e74d
<mask token>

species(label='[CH2]CO[C](CC)C(=C)O(6316)', structure=SMILES(
    '[CH2]COC(CC)=C([CH2])O'), E0=(-130.022, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([2750, 2783.33, 2816.67, 2850, 1425, 
    1450, 1225, 1275, 1270, 1340, 700, 800, 300, 400, 325, 375, 415, 465, 
    420, 450, 1700, 1750, 3615, 1277.5, 1000, 3000, 3033.33, 3066.67, 3100,
    415, 465, 780, 850, 1435, 1475, 900, 1100, 2750, 2800, 2850, 1350, 1500,
    750, 1050, 1375, 1000, 200, 800, 1200, 1600], 'cm^-1')), HinderedRotor(
    inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.156089,
    'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(128.169, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.41065, 0.118121, 
    -0.000118627, 5.86199e-08, -1.1031e-11, -15387.8, 39.8069], Tmin=(100,
    'K'), Tmax=(1430.45, 'K')), NASAPolynomial(coeffs=[29.27, 0.0194917, -
    4.67497e-06, 6.05387e-10, -3.42763e-14, -23424.1, -120.785], Tmin=(
    1430.45, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-130.022, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(478.082,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(CJCO)'
    ))
species(label='C2H4(21)', structure=SMILES('C=C'), E0=(42.0619, 'kJ/mol'),
    modes=[HarmonicOscillator(frequencies=([2950, 3000, 3050, 3100, 1330, 
    1430, 900, 1050, 1000, 1050, 1600, 1700], 'cm^-1'))], spinMultiplicity=
    1, opticalIsomers=1, molecularWeight=(28.0532, 'amu'), collisionModel=
    TransportData(shapeIndex=2, epsilon=(2334.71, 'J/mol'), sigma=(3.971,
    'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(0, 'angstroms^3'
    ), rotrelaxcollnum=1.5, comment='GRI-Mech'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.9592, -0.00757051, 
    5.7099e-05, -6.91588e-08, 2.69884e-11, 5089.78, 4.0973], Tmin=(200, 'K'
    ), Tmax=(1000, 'K')), NASAPolynomial(coeffs=[3.99183, 0.0104834, -
    3.71721e-06, 5.94628e-10, -3.5363e-14, 4268.66, -0.269082], Tmin=(1000,
    'K'), Tmax=(6000, 'K'))], Tmin=(200, 'K'), Tmax=(6000, 'K'), E0=(
    42.0619, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(133.032,
    'J/(mol*K)'), label='C2H4', comment=
    'Thermo library: Klippenstein_Glarborg2016'))
species(label='C=C(O)C(=O)CC(4626)', structure=SMILES('C=C(O)C(=O)CC'), E0=
    (-358.468, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3615, 
    1277.5, 1000, 2750, 2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 2950,
    3100, 1380, 975, 1025, 1650, 350, 440, 435, 1725, 2750, 2850, 1437.5, 
    1250, 1305, 750, 350, 375, 552.5, 462.5, 1710, 332.629, 332.633],
    'cm^-1')), HinderedRotor(inertia=(0.152178, 'amu*angstrom^2'), symmetry
    =1, barrier=(11.9524, 'kJ/mol'), semiclassical=False), HinderedRotor(
    inertia=(0.152152, 'amu*angstrom^2'), symmetry=1, barrier=(11.9478,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.152157,
    'amu*angstrom^2'), symmetry=1, barrier=(11.9534, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.152209, 'amu*angstrom^2'
    ), symmetry=1, barrier=(11.954, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(100.116, 'amu'),
    collisionModel=TransportData(shapeIndex=2, epsilon=(4071.48, 'J/mol'),
    sigma=(6.49965, 'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(
    0, 'angstroms^3'), rotrelaxcollnum=0, comment=
    'Epsilon & sigma estimated with Tc=635.96 K, Pc=33.65 bar (from Joback method)'
    ), energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'),
    T0=(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=
    [0.785843, 0.0702816, -6.54766e-05, 3.23543e-08, -6.53762e-12, -42997.7,
    22.9463], Tmin=(100, 'K'), Tmax=(1175.98, 'K')), NASAPolynomial(coeffs=
    [12.9689, 0.0288414, -1.26178e-05, 2.38822e-09, -1.6711e-13, -45863, -
    37.8049], Tmin=(1175.98, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(-358.468, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(340.893, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsHH)'
    ))
species(label='[CH2]C(O)=C([O])CC(4557)', structure=SMILES(
    '[CH2]C(O)=C([O])CC'), E0=(-184.943, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([2750, 2850, 1437.5, 1250, 1305, 750, 
    350, 325, 375, 415, 465, 420, 450, 1700, 1750, 3615, 1277.5, 1000, 3000,
    3100, 440, 815, 1455, 1000, 2750, 2800, 2850, 1350, 1500, 750, 1050, 
    1375, 1000, 402.631, 402.631], 'cm^-1')), HinderedRotor(inertia=(
    0.100035, 'amu*angstrom^2'), symmetry=1, barrier=(11.5078, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.100034, 'amu*angstrom^2'
    ), symmetry=1, barrier=(11.5078, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.100035, 'amu*angstrom^2'), symmetry=1, barrier
    =(11.5078, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.100035, 'amu*angstrom^2'), symmetry=1, barrier=(11.5078, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(100.116, 'amu'), collisionModel=TransportData(
    shapeIndex=2, epsilon=(4303.36, 'J/mol'), sigma=(7.05412, 'angstroms'),
    dipoleMoment=(0, 'C*m'), polarizability=(0, 'angstroms^3'),
    rotrelaxcollnum=0, comment=
    'Epsilon & sigma estimated with Tc=672.18 K, Pc=27.82 bar (from Joback method)'
    ), energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'),
    T0=(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=
    [-0.516209, 0.0797578, -7.96062e-05, 3.90546e-08, -7.19184e-12, -
    22064.1, 30.4076], Tmin=(100, 'K'), Tmax=(1528.49, 'K')),
    NASAPolynomial(coeffs=[20.9225, 0.0119894, -1.65417e-06, 6.23996e-11, 
    2.30461e-15, -27255.3, -77.6604], Tmin=(1528.49, 'K'), Tmax=(5000, 'K')
    )], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(-184.943, 'kJ/mol'), Cp0=(
    33.2579, 'J/(mol*K)'), CpInf=(340.893, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(C=C(C)OJ)'
    ))
species(label='[CH2][C](O)C1(CC)CCO1(6566)', structure=SMILES(
    '[CH2][C](O)C1(CC)CCO1'), E0=(-6.3205, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(128.169, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.27325, 0.104881, 
    -0.000102898, 5.53903e-08, -1.17604e-11, -560.854, 35.2087], Tmin=(100,
    'K'), Tmax=(1232.94, 'K')), NASAPolynomial(coeffs=[19.0131, 0.0336238, 
    -9.58552e-06, 1.35463e-09, -7.78089e-14, -5149.57, -65.2318], Tmin=(
    1232.94, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-6.3205, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(486.397,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CJCO) + radical(C2CsJOH)'
    ))
species(label='H(3)', structure=SMILES('[H]'), E0=(211.792, 'kJ/mol'),
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(1.00794, 'amu'),
    collisionModel=TransportData(shapeIndex=0, epsilon=(1205.6, 'J/mol'),
    sigma=(2.05, 'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(0,
    'angstroms^3'), rotrelaxcollnum=0.0, comment='GRI-Mech'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    2.5, 9.24385e-15, -1.3678e-17, 6.66185e-21, -1.00107e-24, 25472.7, -
    0.459566], Tmin=(100, 'K'), Tmax=(3459.6, 'K')), NASAPolynomial(coeffs=
    [2.5, 9.20456e-12, -3.58608e-15, 6.15199e-19, -3.92042e-23, 25472.7, -
    0.459566], Tmin=(3459.6, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(211.792, 'kJ/mol'), Cp0=(20.7862, 'J/(mol*K)'),
    CpInf=(20.7862, 'J/(mol*K)'), label='H', comment=
    'Thermo library: BurkeH2O2'))
species(label='[CH2]C(O)=C(CC)OC=C(6567)', structure=SMILES(
    '[CH2]C(O)=C(CC)OC=C'), E0=(-186.291, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3010, 987.5, 1337.5, 450, 1655, 3615, 
    1277.5, 1000, 2950, 3100, 1380, 975, 1025, 1650, 2750, 2800, 2850, 1350,
    1500, 750, 1050, 1375, 1000, 325, 375, 415, 465, 420, 450, 1700, 1750, 
    2750, 2850, 1437.5, 1250, 1305, 750, 350, 3000, 3100, 440, 815, 1455, 
    1000, 200, 800, 1200, 1600], 'cm^-1')), HinderedRotor(inertia=(0.156089,
    'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False)], spinMultiplicity=2,
    opticalIsomers=1, molecularWeight=(127.161, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.997975, 0.0957548,
    -6.67874e-05, 6.11452e-09, 8.15019e-12, -22212.8, 36.4474], Tmin=(100,
    'K'), Tmax=(955.529, 'K')), NASAPolynomial(coeffs=[23.7686, 0.0251901, 
    -7.99413e-06, 1.36093e-09, -9.46071e-14, -28457.5, -89.8203], Tmin=(
    955.529, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-186.291, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(457.296,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=C(O)CJ)'
    ))
species(label='OH(5)', structure=SMILES('[OH]'), E0=(28.372, 'kJ/mol'),
    modes=[HarmonicOscillator(frequencies=([3287.46], 'cm^-1'))],
    spinMultiplicity=2, opticalIsomers=1, molecularWeight=(17.0073, 'amu'),
    collisionModel=TransportData(shapeIndex=1, epsilon=(665.16, 'J/mol'),
    sigma=(2.75, 'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(0,
    'angstroms^3'), rotrelaxcollnum=0.0, comment='GRI-Mech'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    3.4858, 0.00133397, -4.70043e-06, 5.64379e-09, -2.06318e-12, 3411.96, 
    1.99788], Tmin=(100, 'K'), Tmax=(1005.25, 'K')), NASAPolynomial(coeffs=
    [2.88225, 0.00103869, -2.35652e-07, 1.40229e-11, 6.34581e-16, 3669.56, 
    5.59053], Tmin=(1005.25, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(28.372, 'kJ/mol'), Cp0=(29.1007, 'J/(mol*K)'),
    CpInf=(37.4151, 'J/(mol*K)'), label='OH', comment=
    'Thermo library: BurkeH2O2'))
species(label='[CH2]COC(=C=C)CC(6568)', structure=SMILES('[CH2]COC(=C=C)CC'
    ), E0=(102.224, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([540,
    610, 2055, 2750, 2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 2950, 
    3100, 1380, 975, 1025, 1650, 350, 440, 435, 1725, 2750, 2783.33, 
    2816.67, 2850, 1425, 1450, 1225, 1275, 1270, 1340, 700, 800, 300, 400, 
    3000, 3100, 440, 815, 1455, 1000, 200, 800, 1200, 1600], 'cm^-1')),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=2, opticalIsomers=1,
    molecularWeight=(111.162, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.614673, 0.0901322, -
    7.3186e-05, 2.64443e-08, -2.55977e-12, 12470.6, 31.6592], Tmin=(100,
    'K'), Tmax=(1073.87, 'K')), NASAPolynomial(coeffs=[19.9605, 0.0296567, 
    -1.12907e-05, 2.03589e-09, -1.40585e-13, 7119.56, -73.4097], Tmin=(
    1073.87, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(102.224, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(436.51,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CJCO)'
    ))
species(label='[CH2]C(O)=C(CC)O[CH]C(6569)', structure=SMILES(
    '[CH2]C(O)=C(CC)O[CH]C'), E0=(-147.684, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(128.169, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.65421, 0.122696, 
    -0.000127181, 6.41338e-08, -1.22428e-11, -17502.5, 39.5187], Tmin=(100,
    'K'), Tmax=(1420.71, 'K')), NASAPolynomial(coeffs=[30.7581, 0.0170896, 
    -3.50306e-06, 3.83651e-10, -1.92174e-14, -25832.3, -129.312], Tmin=(
    1420.71, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-147.684, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(478.082,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCsJOC(O)) + radical(C=C(O)CJ)'
    ))
species(label='[CH2]COC(CC)=C(C)[O](6570)', structure=SMILES(
    '[CH2]COC(CC)=C(C)[O]'), E0=(-151.134, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(128.169, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.47907, 0.107446, 
    -0.000101726, 4.93632e-08, -9.42258e-12, -17969, 37.2693], Tmin=(100,
    'K'), Tmax=(1278.33, 'K')), NASAPolynomial(coeffs=[23.3686, 0.0296965, 
    -1.04957e-05, 1.78594e-09, -1.18121e-13, -24321.8, -88.708], Tmin=(
    1278.33, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-151.134, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(482.239,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CJCO) + radical(C=C(C)OJ)'
    ))
species(label='[CH2]COC([CH]C)=C(C)O(6571)', structure=SMILES(
    '[CH2]COC([CH]C)=C(C)O'), E0=(-89.037, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3025, 407.5, 1350, 352.5, 3615, 1277.5,
    1000, 2750, 2770, 2790, 2810, 2830, 2850, 1350, 1400, 1450, 1500, 700, 
    800, 1000, 1100, 1350, 1400, 900, 1100, 325, 375, 415, 465, 420, 450, 
    1700, 1750, 2750, 2850, 1437.5, 1250, 1305, 750, 350, 3000, 3100, 440, 
    815, 1455, 1000, 200, 800, 1200, 1600], 'cm^-1')), HinderedRotor(
    inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.156089,
    'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(128.169, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.38553, 0.103182, 
    -7.55538e-05, 1.06582e-08, 7.20678e-12, -10501, 37.9232], Tmin=(100,
    'K'), Tmax=(963.485, 'K')), NASAPolynomial(coeffs=[25.7742, 0.0251496, 
    -8.12815e-06, 1.4096e-09, -9.92201e-14, -17346.3, -100.46], Tmin=(
    963.485, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-89.037, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(478.082,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCJCO) + radical(CJCO)'
    ))
species(label='[CH2]C(O)=C([CH]C)OCC(6572)', structure=SMILES(
    '[CH2]C(O)=C([CH]C)OCC'), E0=(-141.709, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(128.169, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.26267, 0.0984492,
    -5.86583e-05, -9.86347e-09, 1.54883e-11, -16838.4, 37.5386], Tmin=(100,
    'K'), Tmax=(943.028, 'K')), NASAPolynomial(coeffs=[26.4848, 0.0232312, 
    -6.57996e-06, 1.08483e-09, -7.6717e-14, -23960.5, -104.714], Tmin=(
    943.028, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-141.709, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(478.082,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCJCO) + radical(C=C(O)CJ)'
    ))
species(label='[CH2][CH]OC(CC)=C(C)O(6573)', structure=SMILES(
    '[CH2][CH]OC(CC)=C(C)O'), E0=(-95.0117, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3025, 407.5, 1350, 352.5, 3615, 1277.5,
    1000, 2750, 2770, 2790, 2810, 2830, 2850, 1350, 1400, 1450, 1500, 700, 
    800, 1000, 1100, 1350, 1400, 900, 1100, 325, 375, 415, 465, 420, 450, 
    1700, 1750, 2750, 2850, 1437.5, 1250, 1305, 750, 350, 3000, 3100, 440, 
    815, 1455, 1000, 200, 800, 1200, 1600], 'cm^-1')), HinderedRotor(
    inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.156089,
    'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(128.169, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.45665, 0.123705, 
    -0.000131257, 6.823e-08, -1.35697e-11, -11179.2, 39.4428], Tmin=(100,
    'K'), Tmax=(1302.68, 'K')), NASAPolynomial(coeffs=[29.8321, 0.0194541, 
    -5.33686e-06, 7.80246e-10, -4.7926e-14, -19158.4, -123.207], Tmin=(
    1302.68, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-95.0117, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(478.082,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCsJOC(O)) + radical(CJCO)'
    ))
species(label='[CH2]COC(C[CH2])=C(C)O(6574)', structure=SMILES(
    '[CH2]COC(C[CH2])=C(C)O'), E0=(-83.6927, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([2750, 2783.33, 2816.67, 2850, 1425, 
    1450, 1225, 1275, 1270, 1340, 700, 800, 300, 400, 325, 375, 415, 465, 
    420, 450, 1700, 1750, 3615, 1277.5, 1000, 3000, 3033.33, 3066.67, 3100,
    415, 465, 780, 850, 1435, 1475, 900, 1100, 2750, 2800, 2850, 1350, 1500,
    750, 1050, 1375, 1000, 200, 800, 1200, 1600], 'cm^-1')), HinderedRotor(
    inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.156089,
    'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(128.169, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.5601, 0.109331, -
    9.53199e-05, 3.3253e-08, -1.41478e-12, -9854.2, 37.8398], Tmin=(100,
    'K'), Tmax=(986.95, 'K')), NASAPolynomial(coeffs=[25.1394, 0.0269218, -
    9.28369e-06, 1.62447e-09, -1.12514e-13, -16381, -96.985], Tmin=(986.95,
    'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(-
    83.6927, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(478.082,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CJCO) + radical(RCCJ)'
    ))
species(label='[CH2]CC(OCC)=C([CH2])O(6575)', structure=SMILES(
    '[CH2]CC(OCC)=C([CH2])O'), E0=(-136.365, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(128.169, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.42157, 0.104418, 
    -7.7825e-05, 1.20168e-08, 7.13563e-12, -16192.3, 37.3987], Tmin=(100,
    'K'), Tmax=(953.286, 'K')), NASAPolynomial(coeffs=[25.7492, 0.0251727, 
    -7.8323e-06, 1.32242e-09, -9.18854e-14, -22952.2, -100.67], Tmin=(
    953.286, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-136.365, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(478.082,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(RCCJ) + radical(C=C(O)CJ)'
    ))
species(label='[CH2]C([O])=C(CC)OCC(6576)', structure=SMILES(
    '[CH2]C([O])=C(CC)OCC'), E0=(-203.807, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(128.169, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.12433, 0.100093, 
    -7.62675e-05, 1.87111e-08, 2.71518e-12, -24316.5, 36.0459], Tmin=(100,
    'K'), Tmax=(976.99, 'K')), NASAPolynomial(coeffs=[22.3922, 0.0305298, -
    1.04873e-05, 1.81691e-09, -1.24631e-13, -30186.8, -83.3865], Tmin=(
    976.99, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0
    =(-203.807, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(482.239,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(C=C(C)OJ)'
    ))
species(label='C2H4(T)(94)', structure=SMILES('[CH2][CH2]'), E0=(318.146,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3000, 3100, 440, 815,
    1455, 1000, 180, 1436.54, 1437.15, 2688.96, 2689.16], 'cm^-1')),
    HinderedRotor(inertia=(0.0257549, 'amu*angstrom^2'), symmetry=1,
    barrier=(17.2441, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(28.0532, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.40736, 0.0100312, 
    6.40927e-06, -1.41291e-08, 5.92671e-12, 38288.2, 6.11703], Tmin=(100,
    'K'), Tmax=(954.26, 'K')), NASAPolynomial(coeffs=[5.52249, 0.00856173, 
    -2.90743e-06, 5.02353e-10, -3.44572e-14, 37547.8, -5.75276], Tmin=(
    954.26, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0
    =(318.146, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(128.874,
    'J/(mol*K)'), label='C2H4(T)', comment='Thermo library: DFT_QCI_thermo'))
species(label='[CH2]C[O](96)', structure=SMILES('[CH2]C[O]'), E0=(188.892,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 2850, 1437.5, 
    1250, 1305, 750, 350, 3000, 3100, 440, 815, 1455, 1000, 1398.33],
    'cm^-1')), HinderedRotor(inertia=(0.00547724, 'amu*angstrom^2'),
    symmetry=1, barrier=(7.58298, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=3, opticalIsomers=1, molecularWeight=(44.0526, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    3.57171, 0.0102136, 5.90913e-06, -7.99869e-09, 2.07078e-12, 22733, 
    11.7517], Tmin=(100, 'K'), Tmax=(1490.84, 'K')), NASAPolynomial(coeffs=
    [4.741, 0.01502, -6.91914e-06, 1.31179e-09, -8.9824e-14, 21501.6, 
    2.68291], Tmin=(1490.84, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(188.892, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(199.547, 'J/(mol*K)'), comment=
    'Thermo library: Klippenstein_Glarborg2016 + radical(CJCO) + radical(CCOJ)'
    ))
species(label='[CH2]C(O)=[C]CC(4618)', structure=SMILES('[CH2]C(O)=[C]CC'),
    E0=(129.652, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3615, 
    1277.5, 1000, 2750, 2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 1685,
    370, 350, 440, 435, 1725, 2750, 2850, 1437.5, 1250, 1305, 750, 350, 
    3000, 3100, 440, 815, 1455, 1000, 363.856], 'cm^-1')), HinderedRotor(
    inertia=(0.133029, 'amu*angstrom^2'), symmetry=1, barrier=(12.4987,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.133026,
    'amu*angstrom^2'), symmetry=1, barrier=(12.4985, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.133031, 'amu*angstrom^2'
    ), symmetry=1, barrier=(12.4984, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.133053, 'amu*angstrom^2'), symmetry=1, barrier
    =(12.4985, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(84.1164, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.906588, 0.0600581,
    -4.15031e-05, 4.57085e-09, 4.70951e-12, 15712.2, 24.2074], Tmin=(100,
    'K'), Tmax=(943.802, 'K')), NASAPolynomial(coeffs=[15.3144, 0.0182743, 
    -5.7356e-06, 9.4915e-10, -6.41253e-14, 12134, -49.0174], Tmin=(943.802,
    'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(
    129.652, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(315.95,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(O)CJ) + radical(Cds_S)'
    ))
species(label='[CH2]COC1(CC)C[C]1O(6577)', structure=SMILES(
    '[CH2]COC1(CC)C[C]1O'), E0=(3.00269, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(128.169, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.950861, 0.105646,
    -0.000102355, 5.26725e-08, -1.0941e-11, 542.159, 34.8834], Tmin=(100,
    'K'), Tmax=(1158.17, 'K')), NASAPolynomial(coeffs=[18.3723, 0.0389082, 
    -1.59181e-05, 2.91691e-09, -2.00681e-13, -3933.69, -61.177], Tmin=(
    1158.17, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(3.00269, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(482.239,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(C2CsJOH) + radical(CJCO)'
    ))
species(label='[CH2]C1(O)CCO[C]1CC(6388)', structure=SMILES(
    '[CH2]C1(O)CCO[C]1CC'), E0=(-80.2798, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(128.169, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.486945, 0.0938945,
    -7.44939e-05, 2.47507e-08, 4.17474e-13, -9489.26, 29.9259], Tmin=(100,
    'K'), Tmax=(868.258, 'K')), NASAPolynomial(coeffs=[15.3008, 0.0397038, 
    -1.29076e-05, 2.05942e-09, -1.30936e-13, -12929.7, -48.0353], Tmin=(
    868.258, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-80.2798, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(490.554,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Tetrahydrofuran) + radical(CJC(C)2O) + radical(C2CsJOCs)'
    ))
species(label='C=COC(CC)=C(C)O(6578)', structure=SMILES('C=COC(CC)=C(C)O'),
    E0=(-345.207, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(128.169, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.981811, 0.0954412, -
    6.43528e-05, 7.87639e-09, 5.9312e-12, -41327, 35.6999], Tmin=(100, 'K'),
    Tmax=(991.557, 'K')), NASAPolynomial(coeffs=[22.3886, 0.0306486, -
    1.094e-05, 1.95373e-09, -1.36626e-13, -47411, -84.1594], Tmin=(991.557,
    'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(-
    345.207, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(482.239,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH)'
    ))
species(label='CH2(S)(23)', structure=SMILES('[CH2]'), E0=(419.862,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([1369.36, 2789.41, 
    2993.36], 'cm^-1'))], spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(14.0266, 'amu'), collisionModel=TransportData(
    shapeIndex=2, epsilon=(1197.29, 'J/mol'), sigma=(3.8, 'angstroms'),
    dipoleMoment=(0, 'C*m'), polarizability=(0, 'angstroms^3'),
    rotrelaxcollnum=0.0, comment='GRI-Mech'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[4.19195, -0.00230793, 
    8.0509e-06, -6.60123e-09, 1.95638e-12, 50484.3, -0.754589], Tmin=(200,
    'K'), Tmax=(1000, 'K')), NASAPolynomial(coeffs=[2.28556, 0.00460255, -
    1.97412e-06, 4.09548e-10, -3.34695e-14, 50922.4, 8.67684], Tmin=(1000,
    'K'), Tmax=(3000, 'K'))], Tmin=(200, 'K'), Tmax=(3000, 'K'), E0=(
    419.862, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(58.2013,
    'J/(mol*K)'), label='CH2(S)', comment=
    'Thermo library: Klippenstein_Glarborg2016'))
species(label='[CH2]COC(C)=C([CH2])O(6579)', structure=SMILES(
    '[CH2]COC(C)=C([CH2])O'), E0=(-107.377, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([2750, 2850, 1437.5, 1250, 1305, 750, 
    350, 325, 375, 415, 465, 420, 450, 1700, 1750, 3615, 1277.5, 1000, 3000,
    3033.33, 3066.67, 3100, 415, 465, 780, 850, 1435, 1475, 900, 1100, 2750,
    2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 200, 800, 1600], 'cm^-1'
    )), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1,
    barrier=(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia
    =(0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=3, opticalIsomers=1, molecularWeight=(114.142, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-
    1.58216, 0.104232, -0.000109611, 5.62972e-08, -1.09639e-11, -12697.6, 
    33.9142], Tmin=(100, 'K'), Tmax=(1385.38, 'K')), NASAPolynomial(coeffs=
    [26.215, 0.0149323, -3.1333e-06, 3.47484e-10, -1.73479e-14, -19531.9, -
    106.121], Tmin=(1385.38, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(-107.377, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(407.409, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CJCO) + radical(C=C(O)CJ)'
    ))
species(label='CCC1OCCCC=1O(6549)', structure=SMILES('CCC1OCCCC=1O'), E0=(-
    433.382, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(128.169, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0096284, 0.0627439, 
    3.7177e-05, -1.03774e-07, 4.78613e-11, -51957.1, 27.4895], Tmin=(100,
    'K'), Tmax=(930.783, 'K')), NASAPolynomial(coeffs=[23.4843, 0.0257346, 
    -6.11384e-06, 9.58274e-10, -7.06099e-14, -59093.9, -98.9414], Tmin=(
    930.783, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-433.382, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(494.711,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(3,4-Dihydro-2H-pyran)'
    ))
species(label='[CH2]CC([CH2])(O)C(=O)CC(6318)', structure=SMILES(
    '[CH2]CC([CH2])(O)C(=O)CC'), E0=(-94.3227, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([2750, 2783.33, 2816.67, 2850, 1425, 
    1450, 1225, 1275, 1270, 1340, 700, 800, 300, 400, 375, 552.5, 462.5, 
    1710, 3615, 1277.5, 1000, 3000, 3033.33, 3066.67, 3100, 415, 465, 780, 
    850, 1435, 1475, 900, 1100, 2750, 2800, 2850, 1350, 1500, 750, 1050, 
    1375, 1000, 180, 180, 180, 180, 1600, 1714.53, 2796.77, 3200], 'cm^-1')
    ), HinderedRotor(inertia=(0.154963, 'amu*angstrom^2'), symmetry=1,
    barrier=(3.5629, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia
    =(0.154963, 'amu*angstrom^2'), symmetry=1, barrier=(3.5629, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.154963, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5629, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.154963, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5629, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.154963, 'amu*angstrom^2'), symmetry=1, barrier=(3.5629, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.154963, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5629, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.154963, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5629, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(128.169, 'amu'), collisionModel=
    TransportData(shapeIndex=2, epsilon=(4369.31, 'J/mol'), sigma=(7.38606,
    'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(0, 'angstroms^3'
    ), rotrelaxcollnum=0, comment=
    'Epsilon & sigma estimated with Tc=682.48 K, Pc=24.6 bar (from Joback method)'
    ), energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'),
    T0=(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=
    [-1.33096, 0.122451, -0.000154591, 1.07306e-07, -3.00235e-11, -11157.1,
    37.1524], Tmin=(100, 'K'), Tmax=(871.218, 'K')), NASAPolynomial(coeffs=
    [15.83, 0.0436639, -1.89463e-05, 3.51334e-09, -2.41133e-13, -14147.4, -
    43.2742], Tmin=(871.218, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(-94.3227, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(478.082, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(RCCJ) + radical(CJC(C)(C=O)O)'
    ))
species(label='[CH2]COC(CC)C([CH2])=O(6580)', structure=SMILES(
    '[CH2]COC(CC)C(=C)[O]'), E0=(-95.0753, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(128.169, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.829673, 0.100835,
    -9.08775e-05, 4.30972e-08, -8.2644e-12, -11256.6, 38.2857], Tmin=(100,
    'K'), Tmax=(1246.85, 'K')), NASAPolynomial(coeffs=[18.6702, 0.0382778, 
    -1.56195e-05, 2.85833e-09, -1.96309e-13, -16119.3, -60.092], Tmin=(
    1246.85, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-95.0753, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(482.239,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(CJCO)'
    ))
species(label='CH2(19)', structure=SMILES('[CH2]'), E0=(381.563, 'kJ/mol'),
    modes=[HarmonicOscillator(frequencies=([1032.72, 2936.3, 3459], 'cm^-1'
    ))], spinMultiplicity=3, opticalIsomers=1, molecularWeight=(14.0266,
    'amu'), collisionModel=TransportData(shapeIndex=2, epsilon=(1197.29,
    'J/mol'), sigma=(3.8, 'angstroms'), dipoleMoment=(0, 'C*m'),
    polarizability=(0, 'angstroms^3'), rotrelaxcollnum=0.0, comment=
    'GRI-Mech'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,
    'kJ/mol'), T0=(300, 'K'), n=0.85), thermo=NASA(polynomials=[
    NASAPolynomial(coeffs=[3.8328, 0.000224446, 4.68033e-06, -6.04743e-09, 
    2.59009e-12, 45920.8, 1.40666], Tmin=(200, 'K'), Tmax=(1000, 'K')),
    NASAPolynomial(coeffs=[3.16229, 0.00281798, -7.56235e-07, 5.05446e-11, 
    5.65236e-15, 46099.1, 4.77656], Tmin=(1000, 'K'), Tmax=(3000, 'K'))],
    Tmin=(200, 'K'), Tmax=(3000, 'K'), E0=(381.563, 'kJ/mol'), Cp0=(33.2579,
    'J/(mol*K)'), CpInf=(58.2013, 'J/(mol*K)'), label='CH2', comment=
    'Thermo library: Klippenstein_Glarborg2016'))
species(label='[CH2]O[C](CC)C(=C)O(5968)', structure=SMILES(
    '[CH2]OC(CC)=C([CH2])O'), E0=(-112.056, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([2750, 2850, 1437.5, 1250, 1305, 750, 
    350, 325, 375, 415, 465, 420, 450, 1700, 1750, 3615, 1277.5, 1000, 3000,
    3033.33, 3066.67, 3100, 415, 465, 780, 850, 1435, 1475, 900, 1100, 2750,
    2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 200, 800, 1600], 'cm^-1'
    )), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1,
    barrier=(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia
    =(0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=3, opticalIsomers=1, molecularWeight=(114.142, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-
    0.489285, 0.0841451, -5.17531e-05, -7.25708e-09, 1.30978e-11, -13302.2,
    32.9216], Tmin=(100, 'K'), Tmax=(938.082, 'K')), NASAPolynomial(coeffs=
    [23.4228, 0.0185323, -4.96014e-06, 7.94427e-10, -5.60363e-14, -19387.9,
    -89.4367], Tmin=(938.082, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(-112.056, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(407.409, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=COCJ) + radical(C=C(O)CJ)'
    ))
species(label='[CH2]COC(=[C]O)CC(6581)', structure=SMILES(
    '[CH2]COC(=[C]O)CC'), E0=(-7.40335, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3615, 1277.5, 1000, 2750, 2800, 2850, 
    1350, 1500, 750, 1050, 1375, 1000, 1685, 370, 350, 440, 435, 1725, 2750,
    2783.33, 2816.67, 2850, 1425, 1450, 1225, 1275, 1270, 1340, 700, 800, 
    300, 400, 3000, 3100, 440, 815, 1455, 1000, 200, 800, 1200, 1600],
    'cm^-1')), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry
    =1, barrier=(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(
    inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.156089,
    'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(114.142, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.727653, 0.0912219, -
    7.10346e-05, 1.26598e-08, 5.92883e-12, -708.567, 34.1904], Tmin=(100,
    'K'), Tmax=(945.358, 'K')), NASAPolynomial(coeffs=[23.5494, 0.0192442, 
    -5.60816e-06, 9.21113e-10, -6.39768e-14, -6672.44, -88.834], Tmin=(
    945.358, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-7.40335, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(407.409,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + radical(CJCO) + radical(C=CJO)'
    ))
species(label='[CH2]COC(=CC)C(=C)O(6582)', structure=SMILES(
    '[CH2]COC(=CC)C(=C)O'), E0=(-177.165, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3010, 987.5, 1337.5, 450, 1655, 3615, 
    1277.5, 1000, 2950, 3100, 1380, 975, 1025, 1650, 2750, 2800, 2850, 1350,
    1500, 750, 1050, 1375, 1000, 325, 375, 415, 465, 420, 450, 1700, 1750, 
    2750, 2850, 1437.5, 1250, 1305, 750, 350, 3000, 3100, 440, 815, 1455, 
    1000, 200, 800, 1200, 1600], 'cm^-1')), HinderedRotor(inertia=(0.156089,
    'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False)], spinMultiplicity=2,
    opticalIsomers=1, molecularWeight=(127.161, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.05508, 0.117995, 
    -0.000125843, 6.64817e-08, -1.35145e-11, -21077.1, 34.1205], Tmin=(100,
    'K'), Tmax=(1244.92, 'K')), NASAPolynomial(coeffs=[27.4227, 0.0209994, 
    -6.22545e-06, 9.53266e-10, -5.97706e-14, -28239.8, -113.841], Tmin=(
    1244.92, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-177.165, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(457.296,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CJCO)'
    ))
species(label='CH3(17)', structure=SMILES('[CH3]'), E0=(136.188, 'kJ/mol'),
    modes=[HarmonicOscillator(frequencies=([604.263, 1333.71, 1492.19, 
    2836.77, 2836.77, 3806.92], 'cm^-1'))], spinMultiplicity=2,
    opticalIsomers=1, molecularWeight=(15.0345, 'amu'), collisionModel=
    TransportData(shapeIndex=2, epsilon=(1197.29, 'J/mol'), sigma=(3.8,
    'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(0, 'angstroms^3'
    ), rotrelaxcollnum=0.0, comment='GRI-Mech'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.65718, 0.0021266, 
    5.45839e-06, -6.6181e-09, 2.46571e-12, 16422.7, 1.67354], Tmin=(200,
    'K'), Tmax=(1000, 'K')), NASAPolynomial(coeffs=[2.97812, 0.00579785, -
    1.97558e-06, 3.07298e-10, -1.79174e-14, 16509.5, 4.72248], Tmin=(1000,
    'K'), Tmax=(6000, 'K'))], Tmin=(200, 'K'), Tmax=(6000, 'K'), E0=(
    136.188, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(83.1447,
    'J/(mol*K)'), label='CH3', comment=
    'Thermo library: Klippenstein_Glarborg2016'))
species(label='[CH2]COC(=C)C(=C)O(6583)', structure=SMILES(
    '[CH2]COC(=C)C(=C)O'), E0=(-141.139, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([2750, 2850, 1437.5, 1250, 1305, 750, 
    350, 2950, 3000, 3050, 3100, 1330, 1430, 900, 1050, 1000, 1050, 1600, 
    1700, 3615, 1277.5, 1000, 3000, 3100, 440, 815, 1455, 1000, 325, 375, 
    415, 465, 420, 450, 1700, 1750, 200, 800, 1200, 1600], 'cm^-1')),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=2, opticalIsomers=1,
    molecularWeight=(113.134, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.62875, 0.104997, -
    0.000114245, 5.96687e-08, -1.17374e-11, -16756.4, 30.7854], Tmin=(100,
    'K'), Tmax=(1380.9, 'K')), NASAPolynomial(coeffs=[27.1697, 0.0115321, -
    1.80643e-06, 1.17476e-10, -2.35922e-15, -23752.1, -113.976], Tmin=(
    1380.9, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0
    =(-141.139, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(386.623,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CJCO)'
    ))
species(label='[CH2]COC([CH]C)C(=C)O(6584)', structure=SMILES(
    '[CH2]COC([CH]C)C(=C)O'), E0=(-32.978, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3025, 407.5, 1350, 352.5, 2750, 2800, 
    2850, 1350, 1500, 750, 1050, 1375, 1000, 3615, 1277.5, 1000, 2950, 3100,
    1380, 975, 1025, 1650, 1380, 1390, 370, 380, 2900, 435, 350, 440, 435, 
    1725, 2750, 2850, 1437.5, 1250, 1305, 750, 350, 3000, 3100, 440, 815, 
    1455, 1000, 200, 800, 1066.67, 1333.33, 1600], 'cm^-1')), HinderedRotor
    (inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.156089,
    'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(128.169, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.24807, 0.102514, 
    -8.50553e-05, 3.01751e-08, -2.3787e-12, -3766.23, 40.7825], Tmin=(100,
    'K'), Tmax=(1046.5, 'K')), NASAPolynomial(coeffs=[22.9071, 0.0307087, -
    1.15473e-05, 2.0859e-09, -1.44968e-13, -9945.61, -82.2189], Tmin=(
    1046.5, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0
    =(-32.978, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(478.082,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CCJCO) + radical(CJCO)'
    ))
species(label='[CH2][CH]OC(CC)C(=C)O(6585)', structure=SMILES(
    '[CH2][CH]OC(CC)C(=C)O'), E0=(-52.4241, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3025, 407.5, 1350, 352.5, 2750, 2800, 
    2850, 1350, 1500, 750, 1050, 1375, 1000, 3615, 1277.5, 1000, 2950, 3100,
    1380, 975, 1025, 1650, 1380, 1390, 370, 380, 2900, 435, 350, 440, 435, 
    1725, 2750, 2850, 1437.5, 1250, 1305, 750, 350, 3000, 3100, 440, 815, 
    1455, 1000, 200, 800, 1066.67, 1333.33, 1600], 'cm^-1')), HinderedRotor
    (inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.156089,
    'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(128.169, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.89635, 0.116506, 
    -0.000118799, 6.07453e-08, -1.20851e-11, -6081.69, 40.0605], Tmin=(100,
    'K'), Tmax=(1234.96, 'K')), NASAPolynomial(coeffs=[25.9719, 0.0262407, 
    -9.16102e-06, 1.55956e-09, -1.03743e-13, -12964.9, -100.269], Tmin=(
    1234.96, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-52.4241, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(478.082,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CJCO) + radical(CCsJOCs)'
    ))
species(label='[CH2]COC(C[CH2])C(=C)O(6586)', structure=SMILES(
    '[CH2]COC(C[CH2])C(=C)O'), E0=(-27.6337, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3615, 1277.5, 1000, 2950, 3100, 1380, 
    975, 1025, 1650, 1380, 1390, 370, 380, 2900, 435, 350, 440, 435, 1725, 
    2750, 2783.33, 2816.67, 2850, 1425, 1450, 1225, 1275, 1270, 1340, 700, 
    800, 300, 400, 3000, 3033.33, 3066.67, 3100, 415, 465, 780, 850, 1435, 
    1475, 900, 1100, 200, 800, 1066.67, 1333.33, 1600], 'cm^-1')),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(128.169, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.39352, 0.108268, 
    -0.000103142, 5.00861e-08, -9.6076e-12, -3120.69, 40.5975], Tmin=(100,
    'K'), Tmax=(1266.31, 'K')), NASAPolynomial(coeffs=[22.9322, 0.0314283, 
    -1.21233e-05, 2.16846e-09, -1.47566e-13, -9281.53, -82.5038], Tmin=(
    1266.31, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-27.6337, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(478.082,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CJCO) + radical(RCCJ)'
    ))
species(label='[CH]=C(O)C(CC)OC[CH2](6587)', structure=SMILES(
    '[CH]=C(O)C(CC)OC[CH2]'), E0=(14.2161, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3120, 650, 792.5, 1650, 2750, 2800, 
    2850, 1350, 1500, 750, 1050, 1375, 1000, 3615, 1277.5, 1000, 1380, 1390,
    370, 380, 2900, 435, 350, 440, 435, 1725, 2750, 2783.33, 2816.67, 2850,
    1425, 1450, 1225, 1275, 1270, 1340, 700, 800, 300, 400, 3000, 3100, 440,
    815, 1455, 1000, 200, 800, 1200, 1600], 'cm^-1')), HinderedRotor(
    inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.156089,
    'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(128.169, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.4725, 0.110698, -
    0.000108192, 5.38647e-08, -1.05767e-11, 1914.97, 39.4965], Tmin=(100,
    'K'), Tmax=(1239.35, 'K')), NASAPolynomial(coeffs=[23.1333, 0.0312835, 
    -1.20753e-05, 2.16211e-09, -1.47342e-13, -4184.07, -84.4922], Tmin=(
    1239.35, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(14.2161, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(478.082,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CJCO) + radical(Cds_P)'
    ))
species(label='[CH]=C(O)[C](CC)OCC(6588)', structure=SMILES(
    '[CH]C(O)=C(CC)OCC'), E0=(-129.844, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([2750, 2783.33, 2816.67, 2850, 1425, 
    1450, 1225, 1275, 1270, 1340, 700, 800, 300, 400, 325, 375, 415, 465, 
    420, 450, 1700, 1750, 3615, 1277.5, 1000, 2750, 2770, 2790, 2810, 2830,
    2850, 1350, 1400, 1450, 1500, 700, 800, 1000, 1100, 1350, 1400, 900, 
    1100, 200, 800, 960, 1120, 1280, 1440, 1600], 'cm^-1')), HinderedRotor(
    inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.156089,
    'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(128.169, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.42537, 0.103088, 
    -6.38019e-05, -8.20388e-11, 1.00844e-11, -15406.7, 36.0452], Tmin=(100,
    'K'), Tmax=(975.352, 'K')), NASAPolynomial(coeffs=[24.3491, 0.0333018, 
    -1.17134e-05, 2.06977e-09, -1.44392e-13, -22143, -96.4162], Tmin=(
    975.352, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-129.844, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(478.082,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(AllylJ2_triplet)'
    ))
species(label='CC[C]1OCCC[C]1O(6560)', structure=SMILES('CC[C]1OCCC[C]1O'),
    E0=(-119.505, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(128.169, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.290265, 0.0882342, -
    7.04293e-05, 3.33745e-08, -6.65572e-12, -14213.5, 30.7746], Tmin=(100,
    'K'), Tmax=(1186.51, 'K')), NASAPolynomial(coeffs=[12.576, 0.0448595, -
    1.55952e-05, 2.56504e-09, -1.64188e-13, -17266.7, -33.4982], Tmin=(
    1186.51, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-119.505, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(494.711,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxane) + radical(C2CsJOH) + radical(C2CsJOCs)'
    ))
species(label='C=COC(CC)C(=C)O(6589)', structure=SMILES('C=COC(CC)C(=C)O'),
    E0=(-356.603, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(128.169, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.2692, 0.0903333, -
    1.84704e-05, -6.18286e-08, 3.61288e-11, -42676.3, 35.4251], Tmin=(100,
    'K'), Tmax=(937.406, 'K')), NASAPolynomial(coeffs=[31.2158, 0.0161626, 
    -2.90928e-06, 4.44499e-10, -3.83127e-14, -51598.1, -134.299], Tmin=(
    937.406, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-356.603, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(482.239,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH)'
    ))
species(label='C=C(O)C(=CC)OCC(6590)', structure=SMILES('C=C(O)C(=CC)OCC'),
    E0=(-388.754, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(128.169, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.53031, 0.108465, -
    9.11957e-05, 2.84626e-08, 4.68655e-13, -46545.4, 31.6009], Tmin=(100,
    'K'), Tmax=(975.67, 'K')), NASAPolynomial(coeffs=[24.9881, 0.0274645, -
    9.27846e-06, 1.60689e-09, -1.1093e-13, -53039.3, -102.443], Tmin=(
    975.67, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0
    =(-388.754, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(482.239,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH)'
    ))
species(label='[CH2]COC([CH2])(C)C(=C)O(6591)', structure=SMILES(
    '[CH2]COC([CH2])(C)C(=C)O'), E0=(-45.3179, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3615, 1277.5, 1000, 2750, 2800, 2850, 
    1350, 1500, 750, 1050, 1375, 1000, 2950, 3100, 1380, 975, 1025, 1650, 
    350, 440, 435, 1725, 2750, 2850, 1437.5, 1250, 1305, 750, 350, 3000, 
    3033.33, 3066.67, 3100, 415, 465, 780, 850, 1435, 1475, 900, 1100, 180,
    180, 180, 470.478, 669.69, 1600, 1828.57, 2971.43, 3200], 'cm^-1')),
    HinderedRotor(inertia=(0.156621, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.60102, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156621, 'amu*angstrom^2'), symmetry=1, barrier=(3.60102, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156621, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.60102, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156621, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.60102, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156621, 'amu*angstrom^2'), symmetry=1, barrier=(3.60102, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156621, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.60102, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156621, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.60102, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(128.169, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.85903, 0.122349, 
    -0.000136919, 7.83022e-08, -1.74955e-11, -5233.88, 38.5131], Tmin=(100,
    'K'), Tmax=(1100.4, 'K')), NASAPolynomial(coeffs=[23.6155, 0.0297479, -
    1.06909e-05, 1.82774e-09, -1.21196e-13, -10840.3, -86.8239], Tmin=(
    1100.4, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0
    =(-45.3179, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(478.082,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsCs) + longDistanceInteraction_noncyclic(OsCs-ST) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CJCO) + radical(CJC(C)OC)'
    ))
species(label='C=C(O)C1(CC)CCO1(6320)', structure=SMILES('C=C(O)C1(CC)CCO1'
    ), E0=(-316.236, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(128.169, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.333901, 0.0737621, 
    1.16215e-05, -8.57274e-08, 4.51638e-11, -37858, 31.3898], Tmin=(100,
    'K'), Tmax=(891.025, 'K')), NASAPolynomial(coeffs=[24.3828, 0.0224904, 
    -2.54522e-06, 5.1675e-11, 2.67227e-15, -44632, -98.2978], Tmin=(891.025,
    'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(-
    316.236, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(490.554,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Oxetane)'
    ))
species(label='N2', structure=SMILES('N#N'), E0=(-8.69489, 'kJ/mol'),
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(28.0135, 'amu'),
    collisionModel=TransportData(shapeIndex=1, epsilon=(810.913, 'J/mol'),
    sigma=(3.621, 'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(
    1.76, 'angstroms^3'), rotrelaxcollnum=4.0, comment=
    'PrimaryTransportLibrary'), energyTransferModel=SingleExponentialDown(
    alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85), thermo=NASA(
    polynomials=[NASAPolynomial(coeffs=[3.61263, -0.00100893, 2.49898e-06, 
    -1.43376e-09, 2.58636e-13, -1051.1, 2.6527], Tmin=(100, 'K'), Tmax=(
    1817.04, 'K')), NASAPolynomial(coeffs=[2.9759, 0.00164141, -7.19722e-07,
    1.25378e-10, -7.91526e-15, -1025.84, 5.53757], Tmin=(1817.04, 'K'),
    Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(-8.69489,
    'kJ/mol'), Cp0=(29.1007, 'J/(mol*K)'), CpInf=(37.4151, 'J/(mol*K)'),
    label='N2', comment='Thermo library: BurkeH2O2'))
species(label='Ne', structure=SMILES('[Ne]'), E0=(-6.19738, 'kJ/mol'),
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(20.1797, 'amu'),
    collisionModel=TransportData(shapeIndex=0, epsilon=(1235.53, 'J/mol'),
    sigma=(3.758e-10, 'm'), dipoleMoment=(0, 'C*m'), polarizability=(0,
    'angstroms^3'), rotrelaxcollnum=0, comment=
    'Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!'
    ), energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'),
    T0=(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=
    [2.5, 0, 0, 0, 0, -745.375, 3.35532], Tmin=(200, 'K'), Tmax=(1000, 'K')
    ), NASAPolynomial(coeffs=[2.5, 0, 0, 0, 0, -745.375, 3.35532], Tmin=(
    1000, 'K'), Tmax=(6000, 'K'))], Tmin=(200, 'K'), Tmax=(6000, 'K'), E0=(
    -6.19738, 'kJ/mol'), Cp0=(20.7862, 'J/(mol*K)'), CpInf=(20.7862,
    'J/(mol*K)'), label='Ne', comment='Thermo library: primaryThermoLibrary'))
transitionState(label='TS1', E0=(-130.022, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS2', E0=(-6.3205, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS3', E0=(32.2711, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS4', E0=(130.596, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS5', E0=(-93.5099, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS6', E0=(28.3416, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS7', E0=(72.553, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS8', E0=(329.363, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS9', E0=(-83.58, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS10', E0=(-5.78788, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS11', E0=(-28.0455, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS12', E0=(-80.2328, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS13', E0=(-49.2712, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS14', E0=(133.203, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS15', E0=(318.544, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS16', E0=(101.194, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS17', E0=(-44.2504, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS18', E0=(-105.049, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS19', E0=(312.497, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS20', E0=(-121.822, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS21', E0=(13.0912, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS22', E0=(9.65118, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS23', E0=(269.507, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS24', E0=(374.16, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS25', E0=(35.1285, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS26', E0=(-14.799, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS27', E0=(6.62721, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS28', E0=(128.524, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS29', E0=(12.5534, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS30', E0=(41.0257, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS31', E0=(150.196, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS32', E0=(2.43318, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS33', E0=(-104.5, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS34', E0=(-66.6223, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS35', E0=(-112.24, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS36', E0=(112, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS37', E0=(-121.738, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
reaction(label='reaction1', reactants=['[CH2]CO[C](CC)C(=C)O(6316)'],
    products=['C2H4(21)', 'C=C(O)C(=O)CC(4626)'], transitionState='TS1',
    kinetics=Arrhenius(A=(5000000000000.0, 's^-1'), n=0, Ea=(0, 'kJ/mol'),
    T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1500, 'K'), comment=
    """Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""
    ))
reaction(label='reaction2', reactants=['[CH2]CO[C](CC)C(=C)O(6316)'],
    products=['[CH2][C](O)C1(CC)CCO1(6566)'], transitionState='TS2',
    kinetics=Arrhenius(A=(12055100.0, 's^-1'), n=1.225, Ea=(123.702,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [R5_SS_D;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 122.3 to 123.7 kJ/mol to match endothermicity of reaction."""
    ))
reaction(label='reaction3', reactants=['H(3)', '[CH2]C(O)=C(CC)OC=C(6567)'],
    products=['[CH2]CO[C](CC)C(=C)O(6316)'], transitionState='TS3',
    kinetics=Arrhenius(A=(21820000000.0, 'cm^3/(mol*s)'), n=0.859, Ea=(
    6.76971, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K'),
    comment=
    """Estimated using an average for rate rule [Cds-OsH_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction4', reactants=['OH(5)', '[CH2]COC(=C=C)CC(6568)'],
    products=['[CH2]CO[C](CC)C(=C)O(6316)'], transitionState='TS4',
    kinetics=Arrhenius(A=(41610, 'cm^3/(mol*s)'), n=2.487, Ea=(0, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """From training reaction 214 used for Ca_Cds-HH;OJ_pri
Exact match found for rate rule [Ca_Cds-HH;OJ_pri]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from -7.6 to 0 kJ/mol."""
    ))
reaction(label='reaction5', reactants=['C2H4(21)',
    '[CH2]C(O)=C([O])CC(4557)'], products=['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState='TS5', kinetics=Arrhenius(A=(3.77359, 'm^3/(mol*s)'), n
    =1.61, Ea=(49.3712, 'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction6', reactants=['[CH2]CO[C](CC)C(=C)O(6316)'],
    products=['[CH2]C(O)=C(CC)O[CH]C(6569)'], transitionState='TS6',
    kinetics=Arrhenius(A=(37000000000000.0, 's^-1', '+|-', 2), n=-0.1, Ea=(
    158.364, 'kJ/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(1800, 'K'),
    comment=
    """From training reaction 347 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""
    ))
reaction(label='reaction7', reactants=['[CH2]CO[C](CC)C(=C)O(6316)'],
    products=['[CH2]COC(CC)=C(C)[O](6570)'], transitionState='TS7',
    kinetics=Arrhenius(A=(54947000.0, 's^-1'), n=1.58167, Ea=(202.575,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using template [R3H_SS_2Cd;C_rad_out_2H;XH_out] for rate rule [R3H_SS_2Cd;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""
    ))
reaction(label='reaction8', reactants=['[CH2]COC([CH]C)=C(C)O(6571)'],
    products=['[CH2]CO[C](CC)C(=C)O(6316)'], transitionState='TS8',
    kinetics=Arrhenius(A=(30000000000.0, 's^-1'), n=0, Ea=(418.4, 'kJ/mol'),
    T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K'), comment=
    """Estimated using template [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""
    ))
reaction(label='reaction9', reactants=['[CH2]CO[C](CC)C(=C)O(6316)'],
    products=['[CH2]C(O)=C([CH]C)OCC(6572)'], transitionState='TS9',
    kinetics=Arrhenius(A=(262000, 's^-1'), n=1.62, Ea=(46.4424, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [R5H_SSSS;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""
    ))
reaction(label='reaction10', reactants=['[CH2][CH]OC(CC)=C(C)O(6573)'],
    products=['[CH2]CO[C](CC)C(=C)O(6316)'], transitionState='TS10',
    kinetics=Arrhenius(A=(1453880.0, 's^-1'), n=1.705, Ea=(89.2238,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [R5H_SSMS;Y_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""
    ))
reaction(label='reaction11', reactants=['[CH2]COC(C[CH2])=C(C)O(6574)'],
    products=['[CH2]CO[C](CC)C(=C)O(6316)'], transitionState='TS11',
    kinetics=Arrhenius(A=(121000, 's^-1'), n=1.9, Ea=(55.6472, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """From training reaction 92 used for R5H_SSMS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R5H_SSMS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""
    ))
reaction(label='reaction12', reactants=['[CH2]CO[C](CC)C(=C)O(6316)'],
    products=['[CH2]CC(OCC)=C([CH2])O(6575)'], transitionState='TS12',
    kinetics=Arrhenius(A=(3690, 's^-1'), n=1.79, Ea=(49.7896, 'kJ/mol'), T0
    =(1, 'K'), comment=
    """From training reaction 113 used for R6H_SSSSS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R6H_SSSSS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""
    ))
reaction(label='reaction13', reactants=['[CH2]CO[C](CC)C(=C)O(6316)'],
    products=['[CH2]C([O])=C(CC)OCC(6576)'], transitionState='TS13',
    kinetics=Arrhenius(A=(12584.6, 's^-1'), n=1.925, Ea=(80.7512, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using template [R6H_RSSMS;C_rad_out_2H;XH_out] for rate rule [R6H_RSSMS;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""
    ))
reaction(label='reaction14', reactants=['C2H4(T)(94)',
    '[CH2]C(O)=C([O])CC(4557)'], products=['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState='TS14', kinetics=Arrhenius(A=(3276810.0, 'm^3/(mol*s)'),
    n=0.151, Ea=(0, 'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [O_rad/OneDe;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""
    ))
reaction(label='reaction15', reactants=['[CH2]C[O](96)',
    '[CH2]C(O)=[C]CC(4618)'], products=['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState='TS15', kinetics=Arrhenius(A=(38786600.0, 'm^3/(mol*s)'
    ), n=-0.180109, Ea=(0, 'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using template [Y_rad;O_rad/NonDe] for rate rule [Cd_rad;O_rad/NonDe]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.2 to 0 kJ/mol."""
    ))
reaction(label='reaction16', reactants=['[CH2]CO[C](CC)C(=C)O(6316)'],
    products=['[CH2]COC1(CC)C[C]1O(6577)'], transitionState='TS16',
    kinetics=Arrhenius(A=(3473000000000.0, 's^-1'), n=0.247, Ea=(231.216,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using template [R3_D;doublebond_intra_secNd;radadd_intra_cs] for rate rule [R3_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""
    ))
reaction(label='reaction17', reactants=['[CH2]CO[C](CC)C(=C)O(6316)'],
    products=['[CH2]C1(O)CCO[C]1CC(6388)'], transitionState='TS17',
    kinetics=Arrhenius(A=(1952770000.0, 's^-1'), n=0.6, Ea=(85.772,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [R5_SS_D;doublebond_intra_secNd;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""
    ))
reaction(label='reaction18', reactants=['[CH2]CO[C](CC)C(=C)O(6316)'],
    products=['C=COC(CC)=C(C)O(6578)'], transitionState='TS18', kinetics=
    Arrhenius(A=(4252210000.0, 's^-1'), n=0.137, Ea=(24.9733, 'kJ/mol'), T0
    =(1, 'K'), comment=
    """Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""
    ))
reaction(label='reaction19', reactants=['CH2(S)(23)',
    '[CH2]COC(C)=C([CH2])O(6579)'], products=['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState='TS19', kinetics=Arrhenius(A=(18700000000000.0,
    'cm^3/(mol*s)', '*|/', 0.25), n=-0.146, Ea=(0.0118826, 'kJ/mol'), T0=(1,
    'K'), comment=
    """From training reaction 6 used for carbene;C_pri/Cd
Exact match found for rate rule [carbene;C_pri/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene"""
    ))
reaction(label='reaction20', reactants=['[CH2]CO[C](CC)C(=C)O(6316)'],
    products=['CCC1OCCCC=1O(6549)'], transitionState='TS20', kinetics=
    Arrhenius(A=(253377000000.0, 's^-1'), n=0.0685, Ea=(8.20064, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using average of templates [R6;C_rad_out_2H;Cpri_rad_out_2H] + [R6_SSSDS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R6_SSSDS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 1.0
family: Birad_recombination"""
    ))
reaction(label='reaction27', reactants=['[CH2]CO[C](CC)C(=C)O(6316)'],
    products=['[CH2]CC([CH2])(O)C(=O)CC(6318)'], transitionState='TS21',
    kinetics=Arrhenius(A=(4235.27, 's^-1'), n=2.8, Ea=(143.114, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using template [R_ROR;R1_doublebond;R2_doublebond_CH2CH3;R_O] for rate rule [R_ROR;R1_doublebond;R2_doublebond_CH2CH3;R_O_C]
Euclidian distance = 2.0
family: ketoenol"""
    ))
reaction(label='reaction22', reactants=['[CH2]CO[C](CC)C(=C)O(6316)'],
    products=['[CH2]COC(CC)C([CH2])=O(6580)'], transitionState='TS22',
    kinetics=Arrhenius(A=(1290.48, 's^-1'), n=2.90375, Ea=(139.674,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond;R_O_H]
Euclidian distance = 0
family: ketoenol"""
    ))
reaction(label='reaction23', reactants=['CH2(19)',
    '[CH2]O[C](CC)C(=C)O(5968)'], products=['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState='TS23', kinetics=Arrhenius(A=(1067320.0, 'm^3/(mol*s)'),
    n=0.472793, Ea=(0, 'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/O;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""
    ))
reaction(label='reaction24', reactants=['CH2(19)',
    '[CH2]COC(=[C]O)CC(6581)'], products=['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState='TS24', kinetics=Arrhenius(A=(1067320.0, 'm^3/(mol*s)'),
    n=0.472793, Ea=(0, 'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using template [Y_rad;Birad] for rate rule [Cd_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""
    ))
reaction(label='reaction25', reactants=['H(3)', '[CH2]COC(=CC)C(=C)O(6582)'
    ], products=['[CH2]CO[C](CC)C(=C)O(6316)'], transitionState='TS25',
    kinetics=Arrhenius(A=(25.3411, 'm^3/(mol*s)'), n=1.79231, Ea=(0.501101,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using template [Cds-CsH_Cds-OneDe;HJ] for rate rule [Cds-CsH_Cds-CdOs;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction26', reactants=['C2H4(T)(94)',
    'C=C(O)C(=O)CC(4626)'], products=['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState='TS26', kinetics=Arrhenius(A=(12780000.0,
    'cm^3/(mol*s)'), n=2.09, Ea=(25.5224, 'kJ/mol'), T0=(1, 'K'), Tmin=(300,
    'K'), Tmax=(1500, 'K'), comment=
    """Estimated using template [Od_CO-CdCs;YJ] for rate rule [Od_CO-CdCs;CJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction27', reactants=['CH3(17)',
    '[CH2]COC(=C)C(=C)O(6583)'], products=['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState='TS27', kinetics=Arrhenius(A=(0.0251059, 'm^3/(mol*s)'),
    n=2.34905, Ea=(11.5788, 'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using template [Cds-HH_Cds-OneDe;CsJ-HHH] for rate rule [Cds-HH_Cds-CdOs;CsJ-HHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction28', reactants=['[CH2]COC([CH]C)C(=C)O(6584)'],
    products=['[CH2]CO[C](CC)C(=C)O(6316)'], transitionState='TS28',
    kinetics=Arrhenius(A=(141000000.0, 's^-1'), n=1.52, Ea=(161.502,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cd]
Euclidian distance = 0
family: intra_H_migration"""
    ))
reaction(label='reaction29', reactants=['[CH2][CH]OC(CC)C(=C)O(6585)'],
    products=['[CH2]CO[C](CC)C(=C)O(6316)'], transitionState='TS29',
    kinetics=Arrhenius(A=(2.3012e-19, 's^-1'), n=9.03667, Ea=(64.9775,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using template [R3H_SS;Y_rad_out;Cs_H_out_OneDe] for rate rule [R3H_SS_O;Y_rad_out;Cs_H_out_Cd]
Euclidian distance = 1.41421356237
family: intra_H_migration"""
    ))
reaction(label='reaction30', reactants=['[CH2]COC(C[CH2])C(=C)O(6586)'],
    products=['[CH2]CO[C](CC)C(=C)O(6316)'], transitionState='TS30',
    kinetics=Arrhenius(A=(5.14e-16, 's^-1'), n=8.15, Ea=(68.6594, 'kJ/mol'),
    T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K'), comment=
    """Estimated using template [R3H_SS;C_rad_out_2H;Cs_H_out_OneDe] for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_Cd]
Euclidian distance = 1.41421356237
family: intra_H_migration"""
    ))
reaction(label='reaction31', reactants=['[CH]=C(O)C(CC)OC[CH2](6587)'],
    products=['[CH2]CO[C](CC)C(=C)O(6316)'], transitionState='TS31',
    kinetics=Arrhenius(A=(60400000000.0, 's^-1'), n=0.59, Ea=(135.98,
    'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1500, 'K'), comment=
    """Estimated using template [R3H_DS;Cd_rad_out_singleH;Cs_H_out_NonDe] for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_NDMustO]
Euclidian distance = 1.0
family: intra_H_migration"""
    ))
reaction(label='reaction32', reactants=['[CH]=C(O)[C](CC)OCC(6588)'],
    products=['[CH2]CO[C](CC)C(=C)O(6316)'], transitionState='TS32',
    kinetics=Arrhenius(A=(22.7193, 's^-1'), n=3.21897, Ea=(132.277,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R6HJ_2;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""
    ))
reaction(label='reaction33', reactants=['[CH2]CO[C](CC)C(=C)O(6316)'],
    products=['CC[C]1OCCC[C]1O(6560)'], transitionState='TS33', kinetics=
    Arrhenius(A=(1460000.0, 's^-1'), n=1.02, Ea=(25.5224, 'kJ/mol'), T0=(1,
    'K'), Tmin=(300, 'K'), Tmax=(2500, 'K'), comment=
    """Estimated using an average for rate rule [R6_linear;doublebond_intra_secNd_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""
    ))
reaction(label='reaction34', reactants=['[CH2]CO[C](CC)C(=C)O(6316)'],
    products=['C=COC(CC)C(=C)O(6589)'], transitionState='TS34', kinetics=
    Arrhenius(A=(1487400000.0, 's^-1'), n=1.045, Ea=(63.4002, 'kJ/mol'), T0
    =(1, 'K'), comment=
    """Estimated using an average for rate rule [R3radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""
    ))
reaction(label='reaction35', reactants=['[CH2]CO[C](CC)C(=C)O(6316)'],
    products=['C=C(O)C(=CC)OCC(6590)'], transitionState='TS35', kinetics=
    Arrhenius(A=(2140000000.0, 's^-1'), n=0.137, Ea=(17.782, 'kJ/mol'), T0=
    (1, 'K'), Tmin=(300, 'K'), Tmax=(1500, 'K'), comment=
    """Estimated using template [R5;Y_rad;XH_Rrad_De] for rate rule [R5radEndo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""
    ))
reaction(label='reaction36', reactants=['[CH2]COC([CH2])(C)C(=C)O(6591)'],
    products=['[CH2]CO[C](CC)C(=C)O(6316)'], transitionState='TS36',
    kinetics=Arrhenius(A=(133000000.0, 's^-1'), n=1.36, Ea=(157.318,
    'kJ/mol'), T0=(1, 'K'), comment=
    """From training reaction 2 used for cCs(-R!HR!H)CJ;CsJ-HH;CH3
Exact match found for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;CH3]
Euclidian distance = 0
family: 1,2_shiftC"""
    ))
reaction(label='reaction37', reactants=['[CH2]CO[C](CC)C(=C)O(6316)'],
    products=['C=C(O)C1(CC)CCO1(6320)'], transitionState='TS37', kinetics=
    Arrhenius(A=(1620000000000.0, 's^-1'), n=-0.305, Ea=(8.28432, 'kJ/mol'),
    T0=(1, 'K'), Tmin=(600, 'K'), Tmax=(2000, 'K'), comment=
    """Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R4_SSS;C_rad_out_OneDe/Cs;Cpri_rad_out_2H]
Euclidian distance = 3.0
family: Birad_recombination"""
    ))
network(label='1351', isomers=['[CH2]CO[C](CC)C(=C)O(6316)'], reactants=[(
    'C2H4(21)', 'C=C(O)C(=O)CC(4626)'), ('C2H4(21)',
    '[CH2]C(O)=C([O])CC(4557)')], bathGas={'N2': 0.5, 'Ne': 0.5})
pressureDependence(label='1351', Tmin=(300, 'K'), Tmax=(2000, 'K'), Tcount=
    8, Tlist=([302.47, 323.145, 369.86, 455.987, 609.649, 885.262, 1353.64,
    1896.74], 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar'), Pcount=5, Plist=
    ([0.0125282, 0.0667467, 1, 14.982, 79.8202], 'bar'), maximumGrainSize=(
    0.5, 'kcal/mol'), minimumGrainCount=250, method=
    'modified strong collision', interpolationModel=('Chebyshev', 6, 4),
    activeKRotor=True, activeJRotor=True, rmgmode=True)

species(
    label = '[CH2]CO[C](CC)C(=C)O(6316)',
    structure = SMILES('[CH2]COC(CC)=C([CH2])O'),
    E0 = (-130.022,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.41065,0.118121,-0.000118627,5.86199e-08,-1.1031e-11,-15387.8,39.8069], Tmin=(100,'K'), Tmax=(1430.45,'K')), NASAPolynomial(coeffs=[29.27,0.0194917,-4.67497e-06,6.05387e-10,-3.42763e-14,-23424.1,-120.785], Tmin=(1430.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-130.022,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(CJCO)"""),
)

species(
    label = 'C2H4(21)',
    structure = SMILES('C=C'),
    E0 = (42.0619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2334.71,'J/mol'), sigma=(3.971,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.9592,-0.00757051,5.7099e-05,-6.91588e-08,2.69884e-11,5089.78,4.0973], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.99183,0.0104834,-3.71721e-06,5.94628e-10,-3.5363e-14,4268.66,-0.269082], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(42.0619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(133.032,'J/(mol*K)'), label="""C2H4""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C=C(O)C(=O)CC(4626)',
    structure = SMILES('C=C(O)C(=O)CC'),
    E0 = (-358.468,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,332.629,332.633],'cm^-1')),
        HinderedRotor(inertia=(0.152178,'amu*angstrom^2'), symmetry=1, barrier=(11.9524,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152152,'amu*angstrom^2'), symmetry=1, barrier=(11.9478,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152157,'amu*angstrom^2'), symmetry=1, barrier=(11.9534,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152209,'amu*angstrom^2'), symmetry=1, barrier=(11.954,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4071.48,'J/mol'), sigma=(6.49965,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=635.96 K, Pc=33.65 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.785843,0.0702816,-6.54766e-05,3.23543e-08,-6.53762e-12,-42997.7,22.9463], Tmin=(100,'K'), Tmax=(1175.98,'K')), NASAPolynomial(coeffs=[12.9689,0.0288414,-1.26178e-05,2.38822e-09,-1.6711e-13,-45863,-37.8049], Tmin=(1175.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-358.468,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]C(O)=C([O])CC(4557)',
    structure = SMILES('[CH2]C(O)=C([O])CC'),
    E0 = (-184.943,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,402.631,402.631],'cm^-1')),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100034,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4303.36,'J/mol'), sigma=(7.05412,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=672.18 K, Pc=27.82 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.516209,0.0797578,-7.96062e-05,3.90546e-08,-7.19184e-12,-22064.1,30.4076], Tmin=(100,'K'), Tmax=(1528.49,'K')), NASAPolynomial(coeffs=[20.9225,0.0119894,-1.65417e-06,6.23996e-11,2.30461e-15,-27255.3,-77.6604], Tmin=(1528.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-184.943,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2][C](O)C1(CC)CCO1(6566)',
    structure = SMILES('[CH2][C](O)C1(CC)CCO1'),
    E0 = (-6.3205,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.27325,0.104881,-0.000102898,5.53903e-08,-1.17604e-11,-560.854,35.2087], Tmin=(100,'K'), Tmax=(1232.94,'K')), NASAPolynomial(coeffs=[19.0131,0.0336238,-9.58552e-06,1.35463e-09,-7.78089e-14,-5149.57,-65.2318], Tmin=(1232.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.3205,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(486.397,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CJCO) + radical(C2CsJOH)"""),
)

species(
    label = 'H(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH2]C(O)=C(CC)OC=C(6567)',
    structure = SMILES('[CH2]C(O)=C(CC)OC=C'),
    E0 = (-186.291,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.997975,0.0957548,-6.67874e-05,6.11452e-09,8.15019e-12,-22212.8,36.4474], Tmin=(100,'K'), Tmax=(955.529,'K')), NASAPolynomial(coeffs=[23.7686,0.0251901,-7.99413e-06,1.36093e-09,-9.46071e-14,-28457.5,-89.8203], Tmin=(955.529,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-186.291,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=C(O)CJ)"""),
)

species(
    label = 'OH(5)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.4858,0.00133397,-4.70043e-06,5.64379e-09,-2.06318e-12,3411.96,1.99788], Tmin=(100,'K'), Tmax=(1005.25,'K')), NASAPolynomial(coeffs=[2.88225,0.00103869,-2.35652e-07,1.40229e-11,6.34581e-16,3669.56,5.59053], Tmin=(1005.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH2]COC(=C=C)CC(6568)',
    structure = SMILES('[CH2]COC(=C=C)CC'),
    E0 = (102.224,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (111.162,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.614673,0.0901322,-7.3186e-05,2.64443e-08,-2.55977e-12,12470.6,31.6592], Tmin=(100,'K'), Tmax=(1073.87,'K')), NASAPolynomial(coeffs=[19.9605,0.0296567,-1.12907e-05,2.03589e-09,-1.40585e-13,7119.56,-73.4097], Tmin=(1073.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(102.224,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CJCO)"""),
)

species(
    label = '[CH2]C(O)=C(CC)O[CH]C(6569)',
    structure = SMILES('[CH2]C(O)=C(CC)O[CH]C'),
    E0 = (-147.684,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.65421,0.122696,-0.000127181,6.41338e-08,-1.22428e-11,-17502.5,39.5187], Tmin=(100,'K'), Tmax=(1420.71,'K')), NASAPolynomial(coeffs=[30.7581,0.0170896,-3.50306e-06,3.83651e-10,-1.92174e-14,-25832.3,-129.312], Tmin=(1420.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-147.684,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCsJOC(O)) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2]COC(CC)=C(C)[O](6570)',
    structure = SMILES('[CH2]COC(CC)=C(C)[O]'),
    E0 = (-151.134,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.47907,0.107446,-0.000101726,4.93632e-08,-9.42258e-12,-17969,37.2693], Tmin=(100,'K'), Tmax=(1278.33,'K')), NASAPolynomial(coeffs=[23.3686,0.0296965,-1.04957e-05,1.78594e-09,-1.18121e-13,-24321.8,-88.708], Tmin=(1278.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-151.134,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CJCO) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]COC([CH]C)=C(C)O(6571)',
    structure = SMILES('[CH2]COC([CH]C)=C(C)O'),
    E0 = (-89.037,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,325,375,415,465,420,450,1700,1750,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.38553,0.103182,-7.55538e-05,1.06582e-08,7.20678e-12,-10501,37.9232], Tmin=(100,'K'), Tmax=(963.485,'K')), NASAPolynomial(coeffs=[25.7742,0.0251496,-8.12815e-06,1.4096e-09,-9.92201e-14,-17346.3,-100.46], Tmin=(963.485,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-89.037,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCJCO) + radical(CJCO)"""),
)

species(
    label = '[CH2]C(O)=C([CH]C)OCC(6572)',
    structure = SMILES('[CH2]C(O)=C([CH]C)OCC'),
    E0 = (-141.709,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.26267,0.0984492,-5.86583e-05,-9.86347e-09,1.54883e-11,-16838.4,37.5386], Tmin=(100,'K'), Tmax=(943.028,'K')), NASAPolynomial(coeffs=[26.4848,0.0232312,-6.57996e-06,1.08483e-09,-7.6717e-14,-23960.5,-104.714], Tmin=(943.028,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-141.709,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCJCO) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2][CH]OC(CC)=C(C)O(6573)',
    structure = SMILES('[CH2][CH]OC(CC)=C(C)O'),
    E0 = (-95.0117,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,325,375,415,465,420,450,1700,1750,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.45665,0.123705,-0.000131257,6.823e-08,-1.35697e-11,-11179.2,39.4428], Tmin=(100,'K'), Tmax=(1302.68,'K')), NASAPolynomial(coeffs=[29.8321,0.0194541,-5.33686e-06,7.80246e-10,-4.7926e-14,-19158.4,-123.207], Tmin=(1302.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-95.0117,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCsJOC(O)) + radical(CJCO)"""),
)

species(
    label = '[CH2]COC(C[CH2])=C(C)O(6574)',
    structure = SMILES('[CH2]COC(C[CH2])=C(C)O'),
    E0 = (-83.6927,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.5601,0.109331,-9.53199e-05,3.3253e-08,-1.41478e-12,-9854.2,37.8398], Tmin=(100,'K'), Tmax=(986.95,'K')), NASAPolynomial(coeffs=[25.1394,0.0269218,-9.28369e-06,1.62447e-09,-1.12514e-13,-16381,-96.985], Tmin=(986.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-83.6927,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CJCO) + radical(RCCJ)"""),
)

species(
    label = '[CH2]CC(OCC)=C([CH2])O(6575)',
    structure = SMILES('[CH2]CC(OCC)=C([CH2])O'),
    E0 = (-136.365,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.42157,0.104418,-7.7825e-05,1.20168e-08,7.13563e-12,-16192.3,37.3987], Tmin=(100,'K'), Tmax=(953.286,'K')), NASAPolynomial(coeffs=[25.7492,0.0251727,-7.8323e-06,1.32242e-09,-9.18854e-14,-22952.2,-100.67], Tmin=(953.286,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-136.365,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(RCCJ) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2]C([O])=C(CC)OCC(6576)',
    structure = SMILES('[CH2]C([O])=C(CC)OCC'),
    E0 = (-203.807,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.12433,0.100093,-7.62675e-05,1.87111e-08,2.71518e-12,-24316.5,36.0459], Tmin=(100,'K'), Tmax=(976.99,'K')), NASAPolynomial(coeffs=[22.3922,0.0305298,-1.04873e-05,1.81691e-09,-1.24631e-13,-30186.8,-83.3865], Tmin=(976.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-203.807,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C2H4(T)(94)',
    structure = SMILES('[CH2][CH2]'),
    E0 = (318.146,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,180,1436.54,1437.15,2688.96,2689.16],'cm^-1')),
        HinderedRotor(inertia=(0.0257549,'amu*angstrom^2'), symmetry=1, barrier=(17.2441,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.40736,0.0100312,6.40927e-06,-1.41291e-08,5.92671e-12,38288.2,6.11703], Tmin=(100,'K'), Tmax=(954.26,'K')), NASAPolynomial(coeffs=[5.52249,0.00856173,-2.90743e-06,5.02353e-10,-3.44572e-14,37547.8,-5.75276], Tmin=(954.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.146,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""C2H4(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C[O](96)',
    structure = SMILES('[CH2]C[O]'),
    E0 = (188.892,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,1398.33],'cm^-1')),
        HinderedRotor(inertia=(0.00547724,'amu*angstrom^2'), symmetry=1, barrier=(7.58298,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.57171,0.0102136,5.90913e-06,-7.99869e-09,2.07078e-12,22733,11.7517], Tmin=(100,'K'), Tmax=(1490.84,'K')), NASAPolynomial(coeffs=[4.741,0.01502,-6.91914e-06,1.31179e-09,-8.9824e-14,21501.6,2.68291], Tmin=(1490.84,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(188.892,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CJCO) + radical(CCOJ)"""),
)

species(
    label = '[CH2]C(O)=[C]CC(4618)',
    structure = SMILES('[CH2]C(O)=[C]CC'),
    E0 = (129.652,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,363.856],'cm^-1')),
        HinderedRotor(inertia=(0.133029,'amu*angstrom^2'), symmetry=1, barrier=(12.4987,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.133026,'amu*angstrom^2'), symmetry=1, barrier=(12.4985,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.133031,'amu*angstrom^2'), symmetry=1, barrier=(12.4984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.133053,'amu*angstrom^2'), symmetry=1, barrier=(12.4985,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.906588,0.0600581,-4.15031e-05,4.57085e-09,4.70951e-12,15712.2,24.2074], Tmin=(100,'K'), Tmax=(943.802,'K')), NASAPolynomial(coeffs=[15.3144,0.0182743,-5.7356e-06,9.4915e-10,-6.41253e-14,12134,-49.0174], Tmin=(943.802,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(129.652,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(O)CJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2]COC1(CC)C[C]1O(6577)',
    structure = SMILES('[CH2]COC1(CC)C[C]1O'),
    E0 = (3.00269,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.950861,0.105646,-0.000102355,5.26725e-08,-1.0941e-11,542.159,34.8834], Tmin=(100,'K'), Tmax=(1158.17,'K')), NASAPolynomial(coeffs=[18.3723,0.0389082,-1.59181e-05,2.91691e-09,-2.00681e-13,-3933.69,-61.177], Tmin=(1158.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(3.00269,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(C2CsJOH) + radical(CJCO)"""),
)

species(
    label = '[CH2]C1(O)CCO[C]1CC(6388)',
    structure = SMILES('[CH2]C1(O)CCO[C]1CC'),
    E0 = (-80.2798,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.486945,0.0938945,-7.44939e-05,2.47507e-08,4.17474e-13,-9489.26,29.9259], Tmin=(100,'K'), Tmax=(868.258,'K')), NASAPolynomial(coeffs=[15.3008,0.0397038,-1.29076e-05,2.05942e-09,-1.30936e-13,-12929.7,-48.0353], Tmin=(868.258,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-80.2798,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(490.554,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Tetrahydrofuran) + radical(CJC(C)2O) + radical(C2CsJOCs)"""),
)

species(
    label = 'C=COC(CC)=C(C)O(6578)',
    structure = SMILES('C=COC(CC)=C(C)O'),
    E0 = (-345.207,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.981811,0.0954412,-6.43528e-05,7.87639e-09,5.9312e-12,-41327,35.6999], Tmin=(100,'K'), Tmax=(991.557,'K')), NASAPolynomial(coeffs=[22.3886,0.0306486,-1.094e-05,1.95373e-09,-1.36626e-13,-47411,-84.1594], Tmin=(991.557,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-345.207,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'CH2(S)(23)',
    structure = SMILES('[CH2]'),
    E0 = (419.862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1369.36,2789.41,2993.36],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(419.862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]COC(C)=C([CH2])O(6579)',
    structure = SMILES('[CH2]COC(C)=C([CH2])O'),
    E0 = (-107.377,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.58216,0.104232,-0.000109611,5.62972e-08,-1.09639e-11,-12697.6,33.9142], Tmin=(100,'K'), Tmax=(1385.38,'K')), NASAPolynomial(coeffs=[26.215,0.0149323,-3.1333e-06,3.47484e-10,-1.73479e-14,-19531.9,-106.121], Tmin=(1385.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-107.377,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CJCO) + radical(C=C(O)CJ)"""),
)

species(
    label = 'CCC1OCCCC=1O(6549)',
    structure = SMILES('CCC1OCCCC=1O'),
    E0 = (-433.382,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0096284,0.0627439,3.7177e-05,-1.03774e-07,4.78613e-11,-51957.1,27.4895], Tmin=(100,'K'), Tmax=(930.783,'K')), NASAPolynomial(coeffs=[23.4843,0.0257346,-6.11384e-06,9.58274e-10,-7.06099e-14,-59093.9,-98.9414], Tmin=(930.783,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-433.382,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(494.711,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(3,4-Dihydro-2H-pyran)"""),
)

species(
    label = '[CH2]CC([CH2])(O)C(=O)CC(6318)',
    structure = SMILES('[CH2]CC([CH2])(O)C(=O)CC'),
    E0 = (-94.3227,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180,180,1600,1714.53,2796.77,3200],'cm^-1')),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4369.31,'J/mol'), sigma=(7.38606,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=682.48 K, Pc=24.6 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.33096,0.122451,-0.000154591,1.07306e-07,-3.00235e-11,-11157.1,37.1524], Tmin=(100,'K'), Tmax=(871.218,'K')), NASAPolynomial(coeffs=[15.83,0.0436639,-1.89463e-05,3.51334e-09,-2.41133e-13,-14147.4,-43.2742], Tmin=(871.218,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-94.3227,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(RCCJ) + radical(CJC(C)(C=O)O)"""),
)

species(
    label = '[CH2]COC(CC)C([CH2])=O(6580)',
    structure = SMILES('[CH2]COC(CC)C(=C)[O]'),
    E0 = (-95.0753,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.829673,0.100835,-9.08775e-05,4.30972e-08,-8.2644e-12,-11256.6,38.2857], Tmin=(100,'K'), Tmax=(1246.85,'K')), NASAPolynomial(coeffs=[18.6702,0.0382778,-1.56195e-05,2.85833e-09,-1.96309e-13,-16119.3,-60.092], Tmin=(1246.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-95.0753,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(CJCO)"""),
)

species(
    label = 'CH2(19)',
    structure = SMILES('[CH2]'),
    E0 = (381.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1032.72,2936.3,3459],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.8328,0.000224446,4.68033e-06,-6.04743e-09,2.59009e-12,45920.8,1.40666], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16229,0.00281798,-7.56235e-07,5.05446e-11,5.65236e-15,46099.1,4.77656], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(381.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]O[C](CC)C(=C)O(5968)',
    structure = SMILES('[CH2]OC(CC)=C([CH2])O'),
    E0 = (-112.056,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.489285,0.0841451,-5.17531e-05,-7.25708e-09,1.30978e-11,-13302.2,32.9216], Tmin=(100,'K'), Tmax=(938.082,'K')), NASAPolynomial(coeffs=[23.4228,0.0185323,-4.96014e-06,7.94427e-10,-5.60363e-14,-19387.9,-89.4367], Tmin=(938.082,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-112.056,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=COCJ) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2]COC(=[C]O)CC(6581)',
    structure = SMILES('[CH2]COC(=[C]O)CC'),
    E0 = (-7.40335,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.727653,0.0912219,-7.10346e-05,1.26598e-08,5.92883e-12,-708.567,34.1904], Tmin=(100,'K'), Tmax=(945.358,'K')), NASAPolynomial(coeffs=[23.5494,0.0192442,-5.60816e-06,9.21113e-10,-6.39768e-14,-6672.44,-88.834], Tmin=(945.358,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-7.40335,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + radical(CJCO) + radical(C=CJO)"""),
)

species(
    label = '[CH2]COC(=CC)C(=C)O(6582)',
    structure = SMILES('[CH2]COC(=CC)C(=C)O'),
    E0 = (-177.165,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.05508,0.117995,-0.000125843,6.64817e-08,-1.35145e-11,-21077.1,34.1205], Tmin=(100,'K'), Tmax=(1244.92,'K')), NASAPolynomial(coeffs=[27.4227,0.0209994,-6.22545e-06,9.53266e-10,-5.97706e-14,-28239.8,-113.841], Tmin=(1244.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-177.165,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CJCO)"""),
)

species(
    label = 'CH3(17)',
    structure = SMILES('[CH3]'),
    E0 = (136.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([604.263,1333.71,1492.19,2836.77,2836.77,3806.92],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(136.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH3""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]COC(=C)C(=C)O(6583)',
    structure = SMILES('[CH2]COC(=C)C(=C)O'),
    E0 = (-141.139,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,3615,1277.5,1000,3000,3100,440,815,1455,1000,325,375,415,465,420,450,1700,1750,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (113.134,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.62875,0.104997,-0.000114245,5.96687e-08,-1.17374e-11,-16756.4,30.7854], Tmin=(100,'K'), Tmax=(1380.9,'K')), NASAPolynomial(coeffs=[27.1697,0.0115321,-1.80643e-06,1.17476e-10,-2.35922e-15,-23752.1,-113.976], Tmin=(1380.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-141.139,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CJCO)"""),
)

species(
    label = '[CH2]COC([CH]C)C(=C)O(6584)',
    structure = SMILES('[CH2]COC([CH]C)C(=C)O'),
    E0 = (-32.978,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.24807,0.102514,-8.50553e-05,3.01751e-08,-2.3787e-12,-3766.23,40.7825], Tmin=(100,'K'), Tmax=(1046.5,'K')), NASAPolynomial(coeffs=[22.9071,0.0307087,-1.15473e-05,2.0859e-09,-1.44968e-13,-9945.61,-82.2189], Tmin=(1046.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-32.978,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CCJCO) + radical(CJCO)"""),
)

species(
    label = '[CH2][CH]OC(CC)C(=C)O(6585)',
    structure = SMILES('[CH2][CH]OC(CC)C(=C)O'),
    E0 = (-52.4241,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.89635,0.116506,-0.000118799,6.07453e-08,-1.20851e-11,-6081.69,40.0605], Tmin=(100,'K'), Tmax=(1234.96,'K')), NASAPolynomial(coeffs=[25.9719,0.0262407,-9.16102e-06,1.55956e-09,-1.03743e-13,-12964.9,-100.269], Tmin=(1234.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-52.4241,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CJCO) + radical(CCsJOCs)"""),
)

species(
    label = '[CH2]COC(C[CH2])C(=C)O(6586)',
    structure = SMILES('[CH2]COC(C[CH2])C(=C)O'),
    E0 = (-27.6337,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.39352,0.108268,-0.000103142,5.00861e-08,-9.6076e-12,-3120.69,40.5975], Tmin=(100,'K'), Tmax=(1266.31,'K')), NASAPolynomial(coeffs=[22.9322,0.0314283,-1.21233e-05,2.16846e-09,-1.47566e-13,-9281.53,-82.5038], Tmin=(1266.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-27.6337,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CJCO) + radical(RCCJ)"""),
)

species(
    label = '[CH]=C(O)C(CC)OC[CH2](6587)',
    structure = SMILES('[CH]=C(O)C(CC)OC[CH2]'),
    E0 = (14.2161,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.4725,0.110698,-0.000108192,5.38647e-08,-1.05767e-11,1914.97,39.4965], Tmin=(100,'K'), Tmax=(1239.35,'K')), NASAPolynomial(coeffs=[23.1333,0.0312835,-1.20753e-05,2.16211e-09,-1.47342e-13,-4184.07,-84.4922], Tmin=(1239.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(14.2161,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CJCO) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C(O)[C](CC)OCC(6588)',
    structure = SMILES('[CH]C(O)=C(CC)OCC'),
    E0 = (-129.844,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,960,1120,1280,1440,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.42537,0.103088,-6.38019e-05,-8.20388e-11,1.00844e-11,-15406.7,36.0452], Tmin=(100,'K'), Tmax=(975.352,'K')), NASAPolynomial(coeffs=[24.3491,0.0333018,-1.17134e-05,2.06977e-09,-1.44392e-13,-22143,-96.4162], Tmin=(975.352,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-129.844,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'CC[C]1OCCC[C]1O(6560)',
    structure = SMILES('CC[C]1OCCC[C]1O'),
    E0 = (-119.505,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.290265,0.0882342,-7.04293e-05,3.33745e-08,-6.65572e-12,-14213.5,30.7746], Tmin=(100,'K'), Tmax=(1186.51,'K')), NASAPolynomial(coeffs=[12.576,0.0448595,-1.55952e-05,2.56504e-09,-1.64188e-13,-17266.7,-33.4982], Tmin=(1186.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.505,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(494.711,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxane) + radical(C2CsJOH) + radical(C2CsJOCs)"""),
)

species(
    label = 'C=COC(CC)C(=C)O(6589)',
    structure = SMILES('C=COC(CC)C(=C)O'),
    E0 = (-356.603,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.2692,0.0903333,-1.84704e-05,-6.18286e-08,3.61288e-11,-42676.3,35.4251], Tmin=(100,'K'), Tmax=(937.406,'K')), NASAPolynomial(coeffs=[31.2158,0.0161626,-2.90928e-06,4.44499e-10,-3.83127e-14,-51598.1,-134.299], Tmin=(937.406,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-356.603,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C(O)C(=CC)OCC(6590)',
    structure = SMILES('C=C(O)C(=CC)OCC'),
    E0 = (-388.754,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.53031,0.108465,-9.11957e-05,2.84626e-08,4.68655e-13,-46545.4,31.6009], Tmin=(100,'K'), Tmax=(975.67,'K')), NASAPolynomial(coeffs=[24.9881,0.0274645,-9.27846e-06,1.60689e-09,-1.1093e-13,-53039.3,-102.443], Tmin=(975.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-388.754,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]COC([CH2])(C)C(=C)O(6591)',
    structure = SMILES('[CH2]COC([CH2])(C)C(=C)O'),
    E0 = (-45.3179,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,180,180,180,470.478,669.69,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.85903,0.122349,-0.000136919,7.83022e-08,-1.74955e-11,-5233.88,38.5131], Tmin=(100,'K'), Tmax=(1100.4,'K')), NASAPolynomial(coeffs=[23.6155,0.0297479,-1.06909e-05,1.82774e-09,-1.21196e-13,-10840.3,-86.8239], Tmin=(1100.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-45.3179,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + longDistanceInteraction_noncyclic(OsCs-ST) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CJCO) + radical(CJC(C)OC)"""),
)

species(
    label = 'C=C(O)C1(CC)CCO1(6320)',
    structure = SMILES('C=C(O)C1(CC)CCO1'),
    E0 = (-316.236,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.333901,0.0737621,1.16215e-05,-8.57274e-08,4.51638e-11,-37858,31.3898], Tmin=(100,'K'), Tmax=(891.025,'K')), NASAPolynomial(coeffs=[24.3828,0.0224904,-2.54522e-06,5.1675e-11,2.67227e-15,-44632,-98.2978], Tmin=(891.025,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-316.236,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(490.554,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Oxetane)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43376e-09,2.58636e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.9759,0.00164141,-7.19722e-07,1.25378e-10,-7.91526e-15,-1025.84,5.53757], Tmin=(1817.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.69489,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'Ne',
    structure = SMILES('[Ne]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (20.1797,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1235.53,'J/mol'), sigma=(3.758e-10,'m'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ne""", comment="""Thermo library: primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (-130.022,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-6.3205,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (32.2711,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (130.596,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-93.5099,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (28.3416,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (72.553,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (329.363,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-83.58,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-5.78788,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-28.0455,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-80.2328,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-49.2712,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (133.203,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (318.544,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (101.194,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-44.2504,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-105.049,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (312.497,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-121.822,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (13.0912,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (9.65118,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (269.507,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (374.16,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (35.1285,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (-14.799,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (6.62721,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (128.524,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (12.5534,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (41.0257,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (150.196,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (2.43318,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (-104.5,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (-66.6223,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (-112.24,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (112,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (-121.738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['C2H4(21)', 'C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2][C](O)C1(CC)CCO1(6566)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.20551e+07,'s^-1'), n=1.225, Ea=(123.702,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 122.3 to 123.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[CH2]C(O)=C(CC)OC=C(6567)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(2.182e+10,'cm^3/(mol*s)'), n=0.859, Ea=(6.76971,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Cds-OsH_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['OH(5)', '[CH2]COC(=C=C)CC(6568)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(41610,'cm^3/(mol*s)'), n=2.487, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 214 used for Ca_Cds-HH;OJ_pri
Exact match found for rate rule [Ca_Cds-HH;OJ_pri]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from -7.6 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction5',
    reactants = ['C2H4(21)', '[CH2]C(O)=C([O])CC(4557)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(3.77359,'m^3/(mol*s)'), n=1.61, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]C(O)=C(CC)O[CH]C(6569)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(3.7e+13,'s^-1','+|-',2), n=-0.1, Ea=(158.364,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1800,'K'), comment="""From training reaction 347 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]COC(CC)=C(C)[O](6570)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(5.4947e+07,'s^-1'), n=1.58167, Ea=(202.575,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_2Cd;C_rad_out_2H;XH_out] for rate rule [R3H_SS_2Cd;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]COC([CH]C)=C(C)O(6571)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(3e+10,'s^-1'), n=0, Ea=(418.4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]C(O)=C([CH]C)OCC(6572)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(262000,'s^-1'), n=1.62, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5H_SSSS;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2][CH]OC(CC)=C(C)O(6573)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.45388e+06,'s^-1'), n=1.705, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5H_SSMS;Y_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]COC(C[CH2])=C(C)O(6574)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(121000,'s^-1'), n=1.9, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 92 used for R5H_SSMS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R5H_SSMS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]CC(OCC)=C([CH2])O(6575)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(3690,'s^-1'), n=1.79, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 113 used for R6H_SSSSS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R6H_SSSSS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]C([O])=C(CC)OCC(6576)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(12584.6,'s^-1'), n=1.925, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_RSSMS;C_rad_out_2H;XH_out] for rate rule [R6H_RSSMS;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C2H4(T)(94)', '[CH2]C(O)=C([O])CC(4557)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(3.27681e+06,'m^3/(mol*s)'), n=0.151, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_rad/OneDe;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2]C[O](96)', '[CH2]C(O)=[C]CC(4618)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(3.87866e+07,'m^3/(mol*s)'), n=-0.180109, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_rad/NonDe] for rate rule [Cd_rad;O_rad/NonDe]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.2 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]COC1(CC)C[C]1O(6577)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(3.473e+12,'s^-1'), n=0.247, Ea=(231.216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_secNd;radadd_intra_cs] for rate rule [R3_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]C1(O)CCO[C]1CC(6388)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.95277e+09,'s^-1'), n=0.6, Ea=(85.772,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra_secNd;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['C=COC(CC)=C(C)O(6578)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction19',
    reactants = ['CH2(S)(23)', '[CH2]COC(C)=C([CH2])O(6579)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.87e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.146, Ea=(0.0118826,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 6 used for carbene;C_pri/Cd
Exact match found for rate rule [carbene;C_pri/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['CCC1OCCCC=1O(6549)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(2.53377e+11,'s^-1'), n=0.0685, Ea=(8.20064,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6;C_rad_out_2H;Cpri_rad_out_2H] + [R6_SSSDS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R6_SSSDS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(4235.27,'s^-1'), n=2.8, Ea=(143.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_CH2CH3;R_O] for rate rule [R_ROR;R1_doublebond;R2_doublebond_CH2CH3;R_O_C]
Euclidian distance = 2.0
family: ketoenol"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]COC(CC)C([CH2])=O(6580)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1290.48,'s^-1'), n=2.90375, Ea=(139.674,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond;R_O_H]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction23',
    reactants = ['CH2(19)', '[CH2]O[C](CC)C(=C)O(5968)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/O;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction24',
    reactants = ['CH2(19)', '[CH2]COC(=[C]O)CC(6581)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction25',
    reactants = ['H(3)', '[CH2]COC(=CC)C(=C)O(6582)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(25.3411,'m^3/(mol*s)'), n=1.79231, Ea=(0.501101,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-OneDe;HJ] for rate rule [Cds-CsH_Cds-CdOs;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction26',
    reactants = ['C2H4(T)(94)', 'C=C(O)C(=O)CC(4626)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.278e+07,'cm^3/(mol*s)'), n=2.09, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Od_CO-CdCs;YJ] for rate rule [Od_CO-CdCs;CJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction27',
    reactants = ['CH3(17)', '[CH2]COC(=C)C(=C)O(6583)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(0.0251059,'m^3/(mol*s)'), n=2.34905, Ea=(11.5788,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-OneDe;CsJ-HHH] for rate rule [Cds-HH_Cds-CdOs;CsJ-HHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction28',
    reactants = ['[CH2]COC([CH]C)C(=C)O(6584)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1.41e+08,'s^-1'), n=1.52, Ea=(161.502,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH2][CH]OC(CC)C(=C)O(6585)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(2.3012e-19,'s^-1'), n=9.03667, Ea=(64.9775,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;Y_rad_out;Cs_H_out_OneDe] for rate rule [R3H_SS_O;Y_rad_out;Cs_H_out_Cd]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH2]COC(C[CH2])C(=C)O(6586)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(5.14e-16,'s^-1'), n=8.15, Ea=(68.6594,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_2H;Cs_H_out_OneDe] for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_Cd]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH]=C(O)C(CC)OC[CH2](6587)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(6.04e+10,'s^-1'), n=0.59, Ea=(135.98,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;Cs_H_out_NonDe] for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_NDMustO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction32',
    reactants = ['[CH]=C(O)[C](CC)OCC(6588)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(22.7193,'s^-1'), n=3.21897, Ea=(132.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R6HJ_2;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['CC[C]1OCCC[C]1O(6560)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(1.46e+06,'s^-1'), n=1.02, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [R6_linear;doublebond_intra_secNd_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction34',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['C=COC(CC)C(=C)O(6589)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction35',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['C=C(O)C(=CC)OCC(6590)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(2.14e+09,'s^-1'), n=0.137, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_De] for rate rule [R5radEndo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction36',
    reactants = ['[CH2]COC([CH2])(C)C(=C)O(6591)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 2 used for cCs(-R!HR!H)CJ;CsJ-HH;CH3
Exact match found for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;CH3]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction37',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['C=C(O)C1(CC)CCO1(6320)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R4_SSS;C_rad_out_OneDe/Cs;Cpri_rad_out_2H]
Euclidian distance = 3.0
family: Birad_recombination"""),
)

network(
    label = '1351',
    isomers = [
        '[CH2]CO[C](CC)C(=C)O(6316)',
    ],
    reactants = [
        ('C2H4(21)', 'C=C(O)C(=O)CC(4626)'),
        ('C2H4(21)', '[CH2]C(O)=C([O])CC(4557)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '1351',
    Tmin = (300,'K'),
    Tmax = (2000,'K'),
    Tcount = 8,
    Tlist = ([302.47,323.145,369.86,455.987,609.649,885.262,1353.64,1896.74],'K'),
    Pmin = (0.01,'bar'),
    Pmax = (100,'bar'),
    Pcount = 5,
    Plist = ([0.0125282,0.0667467,1,14.982,79.8202],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)

