species(
    label = 'C=C([O])C(=C)[O](4287)',
    structure = SMILES('C=C([O])C(=C)[O]'),
    E0 = (-58.255,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,325,375,415,465,420,450,1700,1750,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.748337,'amu*angstrom^2'), symmetry=1, barrier=(17.2057,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.997607,0.0584394,-6.83662e-05,3.90436e-08,-8.38063e-12,-6891.8,19.5611], Tmin=(100,'K'), Tmax=(1280.24,'K')), NASAPolynomial(coeffs=[15.401,0.00708442,-7.52352e-07,-4.1362e-11,8.63622e-15,-10059.1,-51.4517], Tmin=(1280.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-58.255,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C=O(598)',
    structure = SMILES('C=C=O'),
    E0 = (-59.3981,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2120,512.5,787.5],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.52746,0.00708371,9.17709e-06,-1.64254e-08,6.71115e-12,-7123.94,5.7438], Tmin=(100,'K'), Tmax=(956.683,'K')), NASAPolynomial(coeffs=[5.76495,0.00596559,-1.98486e-06,3.52744e-10,-2.51619e-14,-7929,-6.92178], Tmin=(956.683,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-59.3981,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-(Cdd-O2d)HH)"""),
)

species(
    label = '[CH2]C1([O])OC1=C(4747)',
    structure = SMILES('[CH2]C1([O])OC1=C'),
    E0 = (215.579,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.03914,0.0434331,1.55892e-05,-7.98184e-08,4.23611e-11,26055.3,17.1968], Tmin=(100,'K'), Tmax=(896.506,'K')), NASAPolynomial(coeffs=[26.8342,-0.012463,1.00684e-05,-2.06116e-09,1.3915e-13,19051.4,-117.699], Tmin=(896.506,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(215.579,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(methyleneoxirane) + radical(C=CC(O)2CJ) + radical(C=CC(C)(O)OJ)"""),
)

species(
    label = '[CH2][C]=O(601)',
    structure = SMILES('[CH2][C]=O'),
    E0 = (160.864,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,672.051,672.102],'cm^-1')),
        HinderedRotor(inertia=(0.000373196,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.57974,0.00389613,2.17609e-05,-3.06386e-08,1.18311e-11,19367.5,10.1348], Tmin=(100,'K'), Tmax=(961.532,'K')), NASAPolynomial(coeffs=[6.4326,0.00553733,-1.87382e-06,3.59985e-10,-2.76653e-14,18194.3,-6.76404], Tmin=(961.532,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.864,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH) + radical(CJC=O) + radical(CsCJ=O)"""),
)

species(
    label = '[CH]=C(O)C(=C)[O](4761)',
    structure = SMILES('[CH]=C(O)C(=C)[O]'),
    E0 = (51.0364,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2950,3100,1380,975,1025,1650,3615,1277.5,1000,325,375,415,465,420,450,1700,1750,180],'cm^-1')),
        HinderedRotor(inertia=(0.94452,'amu*angstrom^2'), symmetry=1, barrier=(21.7164,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.948297,'amu*angstrom^2'), symmetry=1, barrier=(21.8032,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.402498,0.0677956,-8.41561e-05,4.81702e-08,-1.01258e-11,6277.59,21.29], Tmin=(100,'K'), Tmax=(1347.27,'K')), NASAPolynomial(coeffs=[19.124,0.00123139,2.17933e-06,-6.0043e-10,4.66833e-14,2229.55,-70.9127], Tmin=(1347.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(51.0364,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH]=C([O])C(=C)O(4762)',
    structure = SMILES('[CH]=C([O])C(=C)O'),
    E0 = (51.0364,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2950,3100,1380,975,1025,1650,3615,1277.5,1000,325,375,415,465,420,450,1700,1750,180],'cm^-1')),
        HinderedRotor(inertia=(0.94452,'amu*angstrom^2'), symmetry=1, barrier=(21.7164,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.948297,'amu*angstrom^2'), symmetry=1, barrier=(21.8032,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.402498,0.0677956,-8.41561e-05,4.81702e-08,-1.01258e-11,6277.59,21.29], Tmin=(100,'K'), Tmax=(1347.27,'K')), NASAPolynomial(coeffs=[19.124,0.00123139,2.17933e-06,-6.0043e-10,4.66833e-14,2229.55,-70.9127], Tmin=(1347.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(51.0364,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(Cds_P)"""),
)

species(
    label = 'H(8)',
    structure = SMILES('[H]'),
    E0 = (211.805,'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-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25474.2,-0.444973], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = '[CH]=C([O])C(=C)[O](4763)',
    structure = SMILES('[CH]=C([O])C(=C)[O]'),
    E0 = (188.841,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,325,375,415,465,420,450,1700,1750,3120,650,792.5,1650,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.74757,'amu*angstrom^2'), symmetry=1, barrier=(17.1881,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (83.0654,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.26098,0.0578203,-6.96776e-05,3.5096e-08,-4.46474e-12,22813.5,19.7231], Tmin=(100,'K'), Tmax=(835.129,'K')), NASAPolynomial(coeffs=[15.2434,0.00498285,-1.6128e-07,-1.32e-10,1.43249e-14,19985.1,-48.1658], Tmin=(835.129,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(188.841,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=C(C)OJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]C([O])=C1CO1(4764)',
    structure = SMILES('[CH2]C([O])=C1CO1'),
    E0 = (70.4222,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.63195,0.037277,7.7262e-06,-5.3961e-08,2.88812e-11,8569.07,18.0282], Tmin=(100,'K'), Tmax=(896.72,'K')), NASAPolynomial(coeffs=[19.2951,-0.00103674,4.10857e-06,-9.34395e-10,6.40217e-14,3773.93,-74.3348], Tmin=(896.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(70.4222,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(methyleneoxirane) + radical(C=C(C)OJ) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2]C1OCC=1[O](4765)',
    structure = SMILES('[CH2]C1OCC=1[O]'),
    E0 = (45.1909,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.80643,0.0310666,2.69509e-05,-7.27028e-08,3.48245e-11,5530.25,18.1721], Tmin=(100,'K'), Tmax=(910.523,'K')), NASAPolynomial(coeffs=[19.2005,7.80537e-06,3.39934e-06,-7.51909e-10,4.83795e-14,482.618,-74.4382], Tmin=(910.523,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(45.1909,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene) + radical(C=C(O)CJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH]=C([O])C([CH2])[O](4670)',
    structure = SMILES('[CH]=C([O])C([CH2])[O]'),
    E0 = (422.964,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3120,650,792.5,1650,1380,1390,370,380,2900,435,350,440,435,1725,348.182,348.629],'cm^-1')),
        HinderedRotor(inertia=(0.00138675,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153886,'amu*angstrom^2'), symmetry=1, barrier=(13.2427,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.978995,0.0575745,-6.39579e-05,3.41141e-08,-6.88429e-12,50987.1,26.592], Tmin=(100,'K'), Tmax=(1317.58,'K')), NASAPolynomial(coeffs=[16.5117,0.00647686,-1.29781e-06,1.3857e-10,-6.84593e-15,47236.2,-51.3298], Tmin=(1317.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(422.964,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(Cds_P) + radical(CJCO) + radical(C=C(C)OJ) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH]C([O])=C(C)[O](4766)',
    structure = SMILES('[CH]C([O])=C(C)[O]'),
    E0 = (187.275,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,415.999,423.007,424.029,426.016,426.649],'cm^-1')),
        HinderedRotor(inertia=(0.406161,'amu*angstrom^2'), symmetry=1, barrier=(52.535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.409877,'amu*angstrom^2'), symmetry=1, barrier=(52.3172,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.38805,0.0533632,-4.69176e-05,1.82889e-08,-1.45123e-12,22621.8,22.5724], Tmin=(100,'K'), Tmax=(926.104,'K')), NASAPolynomial(coeffs=[12.0777,0.0176331,-5.95583e-06,9.74801e-10,-6.3352e-14,20194.1,-30.5954], Tmin=(926.104,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(187.275,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(AllylJ2_triplet) + radical(C=C(C)OJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C1OOC1=C(4730)',
    structure = SMILES('C=C1OOC1=C'),
    E0 = (178.533,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.26274,0.0337843,-1.66016e-05,1.99158e-09,3.87466e-13,21538.7,15.006], Tmin=(100,'K'), Tmax=(1462.36,'K')), NASAPolynomial(coeffs=[10.3315,0.0187829,-8.46519e-06,1.58796e-09,-1.08648e-13,18423,-29.5719], Tmin=(1462.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.533,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(12methylenecyclobutane)"""),
)

species(
    label = 'O(T)(63)',
    structure = SMILES('[O]'),
    E0 = (243.034,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, 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=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,29230.2,4.09104], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29230.2,4.09104], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.034,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O(T)""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'C=[C]C(=C)[O](4767)',
    structure = SMILES('C=[C]C(=C)[O]'),
    E0 = (216.829,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,350,440,435,1725,1685,370,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.44423,'amu*angstrom^2'), symmetry=1, barrier=(33.2056,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.074,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.65189,0.0455512,-4.93436e-05,2.74298e-08,-5.80388e-12,26168.2,16.7593], Tmin=(100,'K'), Tmax=(1302.66,'K')), NASAPolynomial(coeffs=[11.8538,0.00923597,-1.78226e-06,1.49149e-10,-4.09118e-15,23933.6,-33.5317], Tmin=(1302.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(216.829,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CJC=C)"""),
)

species(
    label = '[CH2]C1([O])CC1=O(4731)',
    structure = SMILES('[CH2]C1([O])CC1=O'),
    E0 = (251.602,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.32471,0.0558139,-6.10874e-05,3.04613e-08,-4.64446e-12,30360,20.2176], Tmin=(100,'K'), Tmax=(886.93,'K')), NASAPolynomial(coeffs=[13.7042,0.0107186,-2.97695e-06,4.29238e-10,-2.60027e-14,27741.8,-40.4012], Tmin=(886.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(251.602,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(cyclopropanone) + radical(CC(C)(C=O)OJ) + radical(CJC(C)(C=O)O)"""),
)

species(
    label = 'C=C([O])C[C]=O(4289)',
    structure = SMILES('C=C([O])C[C]=O'),
    E0 = (-9.93192,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2850,1437.5,1250,1305,750,350,350,440,435,1725,2950,3100,1380,975,1025,1650,324.792,330.365],'cm^-1')),
        HinderedRotor(inertia=(0.00160356,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.18643,'amu*angstrom^2'), symmetry=1, barrier=(14.1741,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3870.22,'J/mol'), sigma=(6.17892,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=604.52 K, Pc=37.23 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.8518,0.0390599,-1.98669e-05,-3.983e-09,4.33907e-12,-1110.19,21.7565], Tmin=(100,'K'), Tmax=(1073,'K')), NASAPolynomial(coeffs=[13.0537,0.0132107,-5.97245e-06,1.20314e-09,-8.89465e-14,-4430.01,-37.3434], Tmin=(1073,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-9.93192,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(CCCJ=O)"""),
)

species(
    label = 'O=C1CCC1=O(4285)',
    structure = SMILES('O=C1CCC1=O'),
    E0 = (-194.151,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.44626,0.0285436,-2.27827e-06,-1.0974e-08,4.30504e-12,-23290.5,15.6519], Tmin=(100,'K'), Tmax=(1212.49,'K')), NASAPolynomial(coeffs=[8.23125,0.0221466,-1.00608e-05,1.93547e-09,-1.36213e-13,-25625.9,-17.2179], Tmin=(1212.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-194.151,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs) + ring(Cyclobutane)"""),
)

species(
    label = 'CH2(T)(28)',
    structure = SMILES('[CH2]'),
    E0 = (381.37,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1066.91,2790.99,3622.37],'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=[4.01192,-0.000154979,3.26298e-06,-2.40422e-09,5.69497e-13,45867.7,0.5332], Tmin=(100,'K'), Tmax=(1104.58,'K')), NASAPolynomial(coeffs=[3.14983,0.00296674,-9.76056e-07,1.54115e-10,-9.50338e-15,46058.1,4.77808], Tmin=(1104.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(381.37,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(T)""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = '[CH2]C([O])=C=O(4768)',
    structure = SMILES('[CH2]C([O])=C=O'),
    E0 = (61.1925,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2120,512.5,787.5,350,440,435,1725,3000,3100,440,815,1455,1000,268.279],'cm^-1')),
        HinderedRotor(inertia=(0.24815,'amu*angstrom^2'), symmetry=1, barrier=(12.6709,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0468,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.85947,0.0408907,-5.12138e-05,3.03125e-08,-6.5708e-12,7442.22,17.0853], Tmin=(100,'K'), Tmax=(1331.23,'K')), NASAPolynomial(coeffs=[12.1003,0.00223259,1.23223e-06,-4.02496e-10,3.31511e-14,5414.51,-32.6257], Tmin=(1331.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(61.1925,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cdd-O2d)HHH) + group(Cds-(Cdd-O2d)CsOs) + radical(C=C(C)OJ) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH]C(=O)C(C)=O(4769)',
    structure = SMILES('[CH]C(=O)C(C)=O'),
    E0 = (99.1607,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,365,385,505,600,445,480,1700,1720,180,807.873,808.213,808.417],'cm^-1')),
        HinderedRotor(inertia=(0.0101167,'amu*angstrom^2'), symmetry=1, barrier=(4.69307,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0101266,'amu*angstrom^2'), symmetry=1, barrier=(4.69356,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.204132,'amu*angstrom^2'), symmetry=1, barrier=(4.69341,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.19372,0.0419031,-3.47657e-05,1.53656e-08,-2.88873e-12,11989.4,19.8118], Tmin=(100,'K'), Tmax=(1213.45,'K')), NASAPolynomial(coeffs=[8.14222,0.0222942,-1.0526e-05,2.04821e-09,-1.44997e-13,10545.8,-10.0371], Tmin=(1213.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(99.1607,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs) + radical(CCJ2_triplet)"""),
)

species(
    label = '[CH2]C1OOC=1[CH2](4770)',
    structure = SMILES('[CH2]C1OOC=1[CH2]'),
    E0 = (378.163,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.96831,0.0367992,-1.29514e-05,-1.1882e-08,7.74577e-12,45562.7,20.2751], Tmin=(100,'K'), Tmax=(989.445,'K')), NASAPolynomial(coeffs=[12.0054,0.0139358,-5.14417e-06,9.51092e-10,-6.83516e-14,42709.4,-32.4234], Tmin=(989.445,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(378.163,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene) + radical(C=C(O)CJ) + radical(C=C(O)CJ)"""),
)

species(
    label = '[O]C1CCC=1[O](4771)',
    structure = SMILES('[O]C1CCC=1[O]'),
    E0 = (-9.03999,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.11592,0.0261978,3.03549e-05,-6.89659e-08,3.16912e-11,-1005.23,18.4871], Tmin=(100,'K'), Tmax=(916.12,'K')), NASAPolynomial(coeffs=[16.2665,0.00421118,1.19134e-06,-3.23732e-10,1.90749e-14,-5268.04,-57.6566], Tmin=(916.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-9.03999,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'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-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene) + radical(C=C(C)OJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH]C([O])=C([CH2])O(4772)',
    structure = SMILES('[CH]C([O])=C([CH2])O'),
    E0 = (208.387,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3615,1277.5,1000,325,375,415,465,420,450,1700,1750,326.876,326.877,326.877,326.878],'cm^-1')),
        HinderedRotor(inertia=(0.666048,'amu*angstrom^2'), symmetry=1, barrier=(50.5013,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.666051,'amu*angstrom^2'), symmetry=1, barrier=(50.5013,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.666049,'amu*angstrom^2'), symmetry=1, barrier=(50.5013,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.314626,0.0657956,-7.0325e-05,3.64317e-08,-7.01864e-12,25208.9,25.6128], Tmin=(100,'K'), Tmax=(1481.85,'K')), NASAPolynomial(coeffs=[17.6541,0.00778996,-2.71145e-07,-1.85431e-10,1.95104e-14,21299.8,-60.7104], Tmin=(1481.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(208.387,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(C=C(C)OJ) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'C=C1OCC1=O(4726)',
    structure = SMILES('C=C1OCC1=O'),
    E0 = (-131.603,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.25933,0.018031,6.02671e-05,-9.83835e-08,4.03574e-11,-15747.1,14.1318], Tmin=(100,'K'), Tmax=(956.358,'K')), NASAPolynomial(coeffs=[17.2722,0.00627055,-1.32723e-06,3.48369e-10,-3.72188e-14,-20952.4,-69.8277], Tmin=(956.358,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-131.603,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsHH) + ring(Cyclobutane)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.64289,'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="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53101,-0.000123661,-5.02999e-07,2.43531e-09,-1.40881e-12,-1046.98,2.96747], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.95258,0.0013969,-4.92632e-07,7.8601e-11,-4.60755e-15,-923.949,5.87189], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-8.64289,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: primaryThermoLibrary"""),
)

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"""),
)

species(
    label = 'He',
    structure = SMILES('[He]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (4.0026,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(84.8076,'J/mol'), sigma=(2.576,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], 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="""He""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'Ar',
    structure = SMILES('[Ar]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'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=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], 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="""Ar""", comment="""Thermo library: primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (-58.255,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (215.579,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (130.018,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (243.165,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (95.3449,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (321.728,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (401.104,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (128.944,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (67.9806,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (486.364,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (212.248,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (178.533,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (623.71,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (251.723,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (235.669,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-49.9707,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (476.878,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (143.469,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (378.163,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (72.1897,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (233.36,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (-49.9707,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=C([O])C(=C)[O](4287)'],
    products = ['C=C=O(598)', 'C=C=O(598)'],
    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 = ['C=C([O])C(=C)[O](4287)'],
    products = ['[CH2]C1([O])OC1=C(4747)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.67193e+11,'s^-1'), n=-0.0500183, Ea=(273.834,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_2H;radadd_intra] for rate rule [R4_S_(Cd)_D;doublebond_intra_2H;radadd_intra_O]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Exocyclic
Ea raised from 272.9 to 273.8 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['C=C=O(598)', '[CH2][C]=O(601)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(238.054,'m^3/(mol*s)'), n=1.55554, Ea=(28.5522,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cdd_Od;CJ] + [Ck_O;YJ] for rate rule [Ck_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['[CH]=C(O)C(=C)[O](4761)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH]=C([O])C(=C)O(4762)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(37100,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;XH_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2][C]=O(601)', '[CH2][C]=O(601)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(9.89449e+06,'m^3/(mol*s)'), n=-0.126319, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -15.6 to -15.6 kJ/mol.
Ea raised from -15.6 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction7',
    reactants = ['H(8)', '[CH]=C([O])C(=C)[O](4763)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(5.78711e+07,'m^3/(mol*s)'), n=0.0433333, Ea=(0.458029,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C=C([O])C(=C)[O](4287)'],
    products = ['[CH2]C([O])=C1CO1(4764)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.31909e+12,'s^-1'), n=0.400725, Ea=(187.199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra;radadd_intra] for rate rule [R3_D;doublebond_intra_secDe_2H;radadd_intra_O]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=C([O])C(=C)[O](4287)'],
    products = ['[CH2]C1OCC=1[O](4765)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2.06838e+08,'s^-1'), n=1.06803, Ea=(126.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_O]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH]=C([O])C([CH2])[O](4670)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH]C([O])=C(C)[O](4766)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.54267e+09,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C=C([O])C(=C)[O](4287)'],
    products = ['C=C1OOC1=C(4730)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(236.788,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSS;O_rad;Opri_rad]
Euclidian distance = 1.41421356237
family: Birad_recombination
Ea raised from 233.6 to 236.8 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction13',
    reactants = ['O(T)(63)', 'C=[C]C(=C)[O](4767)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(93609.6,'m^3/(mol*s)'), n=1.13083, Ea=(163.847,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/OneDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C=C([O])C(=C)[O](4287)'],
    products = ['[CH2]C1([O])CC1=O(4731)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(7.87042e+09,'s^-1'), n=0.743095, Ea=(309.978,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_cs2H] for rate rule [R4_S_CO;carbonylbond_intra;radadd_intra_cs2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C=C([O])C[C]=O(4289)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(3.53e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HH)CJ;CJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C=C([O])C(=C)[O](4287)'],
    products = ['O=C1CCC1=O(4285)'],
    transitionState = 'TS16',
    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="""From training reaction 2 used for R4_SSS;C_rad_out_2H;Cpri_rad_out_2H
Exact match found for rate rule [R4_SSS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction17',
    reactants = ['CH2(T)(28)', '[CH2]C([O])=C=O(4768)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.14854e+06,'m^3/(mol*s)'), n=0.575199, Ea=(34.3157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [CO_rad/OneDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH]C(=O)C(C)=O(4769)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(111300,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C=C([O])C(=C)[O](4287)'],
    products = ['[CH2]C1OOC=1[CH2](4770)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.503e+11,'s^-1'), n=0.221, Ea=(436.418,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_O]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic
Ea raised from 433.8 to 436.4 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction20',
    reactants = ['C=C([O])C(=C)[O](4287)'],
    products = ['[O]C1CCC=1[O](4771)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(3.21867e+08,'s^-1'), n=0.926191, Ea=(130.445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_D;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH]C([O])=C([CH2])O(4772)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C=C([O])C(=C)[O](4287)'],
    products = ['C=C1OCC1=O(4726)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(3.24e+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;Y_rad_out;Cpri_rad_out_2H] for rate rule [R4_SSS;O_rad;Cpri_rad_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Birad_recombination"""),
)

network(
    label = '1434',
    isomers = [
        'C=C([O])C(=C)[O](4287)',
    ],
    reactants = [
        ('C=C=O(598)', 'C=C=O(598)'),
    ],
    bathGas = {
        'N2': 0.25,
        'Ne': 0.25,
        'He': 0.25,
        'Ar': 0.25,
    },
)

pressureDependence(
    label = '1434',
    Tmin = (1200,'K'),
    Tmax = (1500,'K'),
    Tcount = 10,
    Tlist = ([1201.48,1213.22,1236.21,1269.31,1310.55,1356.92,1404.16,1447.02,1479.84,1497.7],'K'),
    Pmin = (1,'atm'),
    Pmax = (10,'atm'),
    Pcount = 10,
    Plist = ([1.02771,1.14872,1.41959,1.89986,2.67608,3.83649,5.40396,7.23219,8.93758,9.98989],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)


a61f4e433647fb6c4553d1f0cb6c6bdaf2cac06d
<mask token>

species(label='C=C([O])C(=C)[O](4287)', structure=SMILES('C=C([O])C(=C)[O]'
    ), E0=(-58.255, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2950,
    3000, 3050, 3100, 1330, 1430, 900, 1050, 1000, 1050, 1600, 1700, 325, 
    375, 415, 465, 420, 450, 1700, 1750, 180, 180, 180], 'cm^-1')),
    HinderedRotor(inertia=(0.748337, 'amu*angstrom^2'), symmetry=1, barrier
    =(17.2057, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(84.0734, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.997607, 0.0584394,
    -6.83662e-05, 3.90436e-08, -8.38063e-12, -6891.8, 19.5611], Tmin=(100,
    'K'), Tmax=(1280.24, 'K')), NASAPolynomial(coeffs=[15.401, 0.00708442, 
    -7.52352e-07, -4.1362e-11, 8.63622e-15, -10059.1, -51.4517], Tmin=(
    1280.24, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-58.255, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(228.648,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=C(C)OJ)'
    ))
species(label='C=C=O(598)', structure=SMILES('C=C=O'), E0=(-59.3981,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2950, 3100, 1380, 
    975, 1025, 1650, 2120, 512.5, 787.5], 'cm^-1'))], spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(42.0367, 'amu'), collisionModel=
    TransportData(shapeIndex=2, epsilon=(3625.12, 'J/mol'), sigma=(3.97,
    'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(0, 'angstroms^3'
    ), rotrelaxcollnum=2.0, comment='GRI-Mech'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.52746, 0.00708371, 
    9.17709e-06, -1.64254e-08, 6.71115e-12, -7123.94, 5.7438], Tmin=(100,
    'K'), Tmax=(956.683, 'K')), NASAPolynomial(coeffs=[5.76495, 0.00596559,
    -1.98486e-06, 3.52744e-10, -2.51619e-14, -7929, -6.92178], Tmin=(
    956.683, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-59.3981, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(108.088,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(Cds-(Cdd-O2d)HH)'))
species(label='[CH2]C1([O])OC1=C(4747)', structure=SMILES(
    '[CH2]C1([O])OC1=C'), E0=(215.579, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(84.0734, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.03914, 0.0434331, 
    1.55892e-05, -7.98184e-08, 4.23611e-11, 26055.3, 17.1968], Tmin=(100,
    'K'), Tmax=(896.506, 'K')), NASAPolynomial(coeffs=[26.8342, -0.012463, 
    1.00684e-05, -2.06116e-09, 1.3915e-13, 19051.4, -117.699], Tmin=(
    896.506, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(215.579, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(228.648,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(methyleneoxirane) + radical(C=CC(O)2CJ) + radical(C=CC(C)(O)OJ)'
    ))
species(label='[CH2][C]=O(601)', structure=SMILES('[CH2][C]=O'), E0=(
    160.864, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3000, 3100,
    440, 815, 1455, 1000, 672.051, 672.102], 'cm^-1')), HinderedRotor(
    inertia=(0.000373196, 'amu*angstrom^2'), symmetry=1, barrier=(0.119627,
    'kJ/mol'), semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(42.0367, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.57974, 0.00389613, 
    2.17609e-05, -3.06386e-08, 1.18311e-11, 19367.5, 10.1348], Tmin=(100,
    'K'), Tmax=(961.532, 'K')), NASAPolynomial(coeffs=[6.4326, 0.00553733, 
    -1.87382e-06, 3.59985e-10, -2.76653e-14, 18194.3, -6.76404], Tmin=(
    961.532, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(160.864, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(103.931,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH) + radical(CJC=O) + radical(CsCJ=O)'
    ))
species(label='[CH]=C(O)C(=C)[O](4761)', structure=SMILES(
    '[CH]=C(O)C(=C)[O]'), E0=(51.0364, 'kJ/mol'), modes=[HarmonicOscillator
    (frequencies=([3120, 650, 792.5, 1650, 2950, 3100, 1380, 975, 1025, 
    1650, 3615, 1277.5, 1000, 325, 375, 415, 465, 420, 450, 1700, 1750, 180
    ], 'cm^-1')), HinderedRotor(inertia=(0.94452, 'amu*angstrom^2'),
    symmetry=1, barrier=(21.7164, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.948297, 'amu*angstrom^2'), symmetry=1, barrier
    =(21.8032, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(84.0734, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.402498, 0.0677956,
    -8.41561e-05, 4.81702e-08, -1.01258e-11, 6277.59, 21.29], Tmin=(100,
    'K'), Tmax=(1347.27, 'K')), NASAPolynomial(coeffs=[19.124, 0.00123139, 
    2.17933e-06, -6.0043e-10, 4.66833e-14, 2229.55, -70.9127], Tmin=(
    1347.27, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(51.0364, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(224.491,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=C(C)OJ)'
    ))
species(label='[CH]=C([O])C(=C)O(4762)', structure=SMILES(
    '[CH]=C([O])C(=C)O'), E0=(51.0364, 'kJ/mol'), modes=[HarmonicOscillator
    (frequencies=([3120, 650, 792.5, 1650, 2950, 3100, 1380, 975, 1025, 
    1650, 3615, 1277.5, 1000, 325, 375, 415, 465, 420, 450, 1700, 1750, 180
    ], 'cm^-1')), HinderedRotor(inertia=(0.94452, 'amu*angstrom^2'),
    symmetry=1, barrier=(21.7164, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.948297, 'amu*angstrom^2'), symmetry=1, barrier
    =(21.8032, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(84.0734, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.402498, 0.0677956,
    -8.41561e-05, 4.81702e-08, -1.01258e-11, 6277.59, 21.29], Tmin=(100,
    'K'), Tmax=(1347.27, 'K')), NASAPolynomial(coeffs=[19.124, 0.00123139, 
    2.17933e-06, -6.0043e-10, 4.66833e-14, 2229.55, -70.9127], Tmin=(
    1347.27, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(51.0364, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(224.491,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(Cds_P)'
    ))
species(label='H(8)', structure=SMILES('[H]'), E0=(211.805, '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, 25474.2, -
    0.444973], Tmin=(100, 'K'), Tmax=(3459.6, 'K')), NASAPolynomial(coeffs=
    [2.5, 9.20456e-12, -3.58608e-15, 6.15199e-19, -3.92042e-23, 25474.2, -
    0.444973], Tmin=(3459.6, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(211.805, 'kJ/mol'), Cp0=(20.7862, 'J/(mol*K)'),
    CpInf=(20.7862, 'J/(mol*K)'), label='H', comment=
    'Thermo library: primaryThermoLibrary'))
species(label='[CH]=C([O])C(=C)[O](4763)', structure=SMILES(
    '[CH]=C([O])C(=C)[O]'), E0=(188.841, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([2950, 3100, 1380, 975, 1025, 1650, 325,
    375, 415, 465, 420, 450, 1700, 1750, 3120, 650, 792.5, 1650, 180, 180],
    'cm^-1')), HinderedRotor(inertia=(0.74757, 'amu*angstrom^2'), symmetry=
    1, barrier=(17.1881, 'kJ/mol'), semiclassical=False)], spinMultiplicity
    =4, opticalIsomers=1, molecularWeight=(83.0654, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    1.26098, 0.0578203, -6.96776e-05, 3.5096e-08, -4.46474e-12, 22813.5, 
    19.7231], Tmin=(100, 'K'), Tmax=(835.129, 'K')), NASAPolynomial(coeffs=
    [15.2434, 0.00498285, -1.6128e-07, -1.32e-10, 1.43249e-14, 19985.1, -
    48.1658], Tmin=(835.129, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(188.841, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(203.705, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=C(C)OJ) + radical(C=C(C)OJ)'
    ))
species(label='[CH2]C([O])=C1CO1(4764)', structure=SMILES(
    '[CH2]C([O])=C1CO1'), E0=(70.4222, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(84.0734, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.63195, 0.037277, 
    7.7262e-06, -5.3961e-08, 2.88812e-11, 8569.07, 18.0282], Tmin=(100, 'K'
    ), Tmax=(896.72, 'K')), NASAPolynomial(coeffs=[19.2951, -0.00103674, 
    4.10857e-06, -9.34395e-10, 6.40217e-14, 3773.93, -74.3348], Tmin=(
    896.72, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0
    =(70.4222, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(228.648,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(methyleneoxirane) + radical(C=C(C)OJ) + radical(C=C(O)CJ)'
    ))
species(label='[CH2]C1OCC=1[O](4765)', structure=SMILES('[CH2]C1OCC=1[O]'),
    E0=(45.1909, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(84.0734, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.80643, 0.0310666, 
    2.69509e-05, -7.27028e-08, 3.48245e-11, 5530.25, 18.1721], Tmin=(100,
    'K'), Tmax=(910.523, 'K')), NASAPolynomial(coeffs=[19.2005, 7.80537e-06,
    3.39934e-06, -7.51909e-10, 4.83795e-14, 482.618, -74.4382], Tmin=(
    910.523, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(45.1909, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(228.648,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene) + radical(C=C(O)CJ) + radical(C=C(C)OJ)'
    ))
species(label='[CH]=C([O])C([CH2])[O](4670)', structure=SMILES(
    '[CH]=C([O])C([CH2])[O]'), E0=(422.964, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3000, 3100, 440, 815, 1455, 1000, 3120,
    650, 792.5, 1650, 1380, 1390, 370, 380, 2900, 435, 350, 440, 435, 1725,
    348.182, 348.629], 'cm^-1')), HinderedRotor(inertia=(0.00138675,
    'amu*angstrom^2'), symmetry=1, barrier=(0.119627, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.153886, 'amu*angstrom^2'
    ), symmetry=1, barrier=(13.2427, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=5, opticalIsomers=1, molecularWeight=(84.0734, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    0.978995, 0.0575745, -6.39579e-05, 3.41141e-08, -6.88429e-12, 50987.1, 
    26.592], Tmin=(100, 'K'), Tmax=(1317.58, 'K')), NASAPolynomial(coeffs=[
    16.5117, 0.00647686, -1.29781e-06, 1.3857e-10, -6.84593e-15, 47236.2, -
    51.3298], Tmin=(1317.58, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(422.964, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(224.491, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(Cds_P) + radical(CJCO) + radical(C=C(C)OJ) + radical(CC(C)OJ)'
    ))
species(label='[CH]C([O])=C(C)[O](4766)', structure=SMILES(
    '[CH]C([O])=C(C)[O]'), E0=(187.275, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([2750, 2800, 2850, 1350, 1500, 750, 
    1050, 1375, 1000, 325, 375, 415, 465, 420, 450, 1700, 1750, 415.999, 
    423.007, 424.029, 426.016, 426.649], 'cm^-1')), HinderedRotor(inertia=(
    0.406161, 'amu*angstrom^2'), symmetry=1, barrier=(52.535, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.409877, 'amu*angstrom^2'
    ), symmetry=1, barrier=(52.3172, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=5, opticalIsomers=1, molecularWeight=(84.0734, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    1.38805, 0.0533632, -4.69176e-05, 1.82889e-08, -1.45123e-12, 22621.8, 
    22.5724], Tmin=(100, 'K'), Tmax=(926.104, 'K')), NASAPolynomial(coeffs=
    [12.0777, 0.0176331, -5.95583e-06, 9.74801e-10, -6.3352e-14, 20194.1, -
    30.5954], Tmin=(926.104, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(187.275, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(224.491, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(AllylJ2_triplet) + radical(C=C(C)OJ) + radical(C=C(C)OJ)'
    ))
species(label='C=C1OOC1=C(4730)', structure=SMILES('C=C1OOC1=C'), E0=(
    178.533, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(84.0734, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.26274, 0.0337843, -
    1.66016e-05, 1.99158e-09, 3.87466e-13, 21538.7, 15.006], Tmin=(100, 'K'
    ), Tmax=(1462.36, 'K')), NASAPolynomial(coeffs=[10.3315, 0.0187829, -
    8.46519e-06, 1.58796e-09, -1.08648e-13, 18423, -29.5719], Tmin=(1462.36,
    'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(
    178.533, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(232.805,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(12methylenecyclobutane)'
    ))
species(label='O(T)(63)', structure=SMILES('[O]'), E0=(243.034, 'kJ/mol'),
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(15.9994, 'amu'),
    collisionModel=TransportData(shapeIndex=0, 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=[
    2.5, 9.24385e-15, -1.3678e-17, 6.66185e-21, -1.00107e-24, 29230.2, 
    4.09104], Tmin=(100, 'K'), Tmax=(3459.6, 'K')), NASAPolynomial(coeffs=[
    2.5, 9.20456e-12, -3.58608e-15, 6.15199e-19, -3.92042e-23, 29230.2, 
    4.09104], Tmin=(3459.6, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax
    =(5000, 'K'), E0=(243.034, 'kJ/mol'), Cp0=(20.7862, 'J/(mol*K)'), CpInf
    =(20.7862, 'J/(mol*K)'), label='O(T)', comment=
    'Thermo library: primaryThermoLibrary'))
species(label='C=[C]C(=C)[O](4767)', structure=SMILES('C=[C]C(=C)[O]'), E0=
    (216.829, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2950, 3000,
    3050, 3100, 1330, 1430, 900, 1050, 1000, 1050, 1600, 1700, 350, 440, 
    435, 1725, 1685, 370, 180, 180], 'cm^-1')), HinderedRotor(inertia=(
    1.44423, 'amu*angstrom^2'), symmetry=1, barrier=(33.2056, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(68.074, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.65189, 0.0455512, -
    4.93436e-05, 2.74298e-08, -5.80388e-12, 26168.2, 16.7593], Tmin=(100,
    'K'), Tmax=(1302.66, 'K')), NASAPolynomial(coeffs=[11.8538, 0.00923597,
    -1.78226e-06, 1.49149e-10, -4.09118e-15, 23933.6, -33.5317], Tmin=(
    1302.66, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(216.829, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(203.705,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CJC=C)'
    ))
species(label='[CH2]C1([O])CC1=O(4731)', structure=SMILES(
    '[CH2]C1([O])CC1=O'), E0=(251.602, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(84.0734, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.32471, 0.0558139, 
    -6.10874e-05, 3.04613e-08, -4.64446e-12, 30360, 20.2176], Tmin=(100,
    'K'), Tmax=(886.93, 'K')), NASAPolynomial(coeffs=[13.7042, 0.0107186, -
    2.97695e-06, 4.29238e-10, -2.60027e-14, 27741.8, -40.4012], Tmin=(
    886.93, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0
    =(251.602, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(228.648,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(cyclopropanone) + radical(CC(C)(C=O)OJ) + radical(CJC(C)(C=O)O)'
    ))
species(label='C=C([O])C[C]=O(4289)', structure=SMILES('C=C([O])C[C]=O'),
    E0=(-9.93192, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([1855, 
    455, 950, 2750, 2850, 1437.5, 1250, 1305, 750, 350, 350, 440, 435, 1725,
    2950, 3100, 1380, 975, 1025, 1650, 324.792, 330.365], 'cm^-1')),
    HinderedRotor(inertia=(0.00160356, 'amu*angstrom^2'), symmetry=1,
    barrier=(0.119627, 'kJ/mol'), semiclassical=False), HinderedRotor(
    inertia=(0.18643, 'amu*angstrom^2'), symmetry=1, barrier=(14.1741,
    'kJ/mol'), semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(84.0734, 'amu'), collisionModel=TransportData(
    shapeIndex=2, epsilon=(3870.22, 'J/mol'), sigma=(6.17892, 'angstroms'),
    dipoleMoment=(0, 'C*m'), polarizability=(0, 'angstroms^3'),
    rotrelaxcollnum=0, comment=
    'Epsilon & sigma estimated with Tc=604.52 K, Pc=37.23 bar (from Joback method)'
    ), energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'),
    T0=(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=
    [1.8518, 0.0390599, -1.98669e-05, -3.983e-09, 4.33907e-12, -1110.19, 
    21.7565], Tmin=(100, 'K'), Tmax=(1073, 'K')), NASAPolynomial(coeffs=[
    13.0537, 0.0132107, -5.97245e-06, 1.20314e-09, -8.89465e-14, -4430.01, 
    -37.3434], Tmin=(1073, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=
    (5000, 'K'), E0=(-9.93192, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf
    =(224.491, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(CCCJ=O)'
    ))
species(label='O=C1CCC1=O(4285)', structure=SMILES('O=C1CCC1=O'), E0=(-
    194.151, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(84.0734, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.44626, 0.0285436, -
    2.27827e-06, -1.0974e-08, 4.30504e-12, -23290.5, 15.6519], Tmin=(100,
    'K'), Tmax=(1212.49, 'K')), NASAPolynomial(coeffs=[8.23125, 0.0221466, 
    -1.00608e-05, 1.93547e-09, -1.36213e-13, -25625.9, -17.2179], Tmin=(
    1212.49, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-194.151, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(232.805,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs) + ring(Cyclobutane)'
    ))
species(label='CH2(T)(28)', structure=SMILES('[CH2]'), E0=(381.37, 'kJ/mol'
    ), modes=[HarmonicOscillator(frequencies=([1066.91, 2790.99, 3622.37],
    '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=[4.01192, -0.000154979, 3.26298e-06, -2.40422e-09,
    5.69497e-13, 45867.7, 0.5332], Tmin=(100, 'K'), Tmax=(1104.58, 'K')),
    NASAPolynomial(coeffs=[3.14983, 0.00296674, -9.76056e-07, 1.54115e-10, 
    -9.50338e-15, 46058.1, 4.77808], Tmin=(1104.58, 'K'), Tmax=(5000, 'K'))
    ], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(381.37, 'kJ/mol'), Cp0=(
    33.2579, 'J/(mol*K)'), CpInf=(58.2013, 'J/(mol*K)'), label='CH2(T)',
    comment='Thermo library: primaryThermoLibrary'))
species(label='[CH2]C([O])=C=O(4768)', structure=SMILES('[CH2]C([O])=C=O'),
    E0=(61.1925, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2120, 
    512.5, 787.5, 350, 440, 435, 1725, 3000, 3100, 440, 815, 1455, 1000, 
    268.279], 'cm^-1')), HinderedRotor(inertia=(0.24815, 'amu*angstrom^2'),
    symmetry=1, barrier=(12.6709, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=3, opticalIsomers=1, molecularWeight=(70.0468, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    1.85947, 0.0408907, -5.12138e-05, 3.03125e-08, -6.5708e-12, 7442.22, 
    17.0853], Tmin=(100, 'K'), Tmax=(1331.23, 'K')), NASAPolynomial(coeffs=
    [12.1003, 0.00223259, 1.23223e-06, -4.02496e-10, 3.31511e-14, 5414.51, 
    -32.6257], Tmin=(1331.23, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(61.1925, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(153.818, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cdd-O2d)HHH) + group(Cds-(Cdd-O2d)CsOs) + radical(C=C(C)OJ) + radical(C=C(O)CJ)'
    ))
species(label='[CH]C(=O)C(C)=O(4769)', structure=SMILES('[CH]C(=O)C(C)=O'),
    E0=(99.1607, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 
    2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 365, 385, 505, 600, 445,
    480, 1700, 1720, 180, 807.873, 808.213, 808.417], 'cm^-1')),
    HinderedRotor(inertia=(0.0101167, 'amu*angstrom^2'), symmetry=1,
    barrier=(4.69307, 'kJ/mol'), semiclassical=False), HinderedRotor(
    inertia=(0.0101266, 'amu*angstrom^2'), symmetry=1, barrier=(4.69356,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.204132,
    'amu*angstrom^2'), symmetry=1, barrier=(4.69341, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(84.0734, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.19372, 0.0419031, -
    3.47657e-05, 1.53656e-08, -2.88873e-12, 11989.4, 19.8118], Tmin=(100,
    'K'), Tmax=(1213.45, 'K')), NASAPolynomial(coeffs=[8.14222, 0.0222942, 
    -1.0526e-05, 2.04821e-09, -1.44997e-13, 10545.8, -10.0371], Tmin=(
    1213.45, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(99.1607, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(220.334,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs) + radical(CCJ2_triplet)'
    ))
species(label='[CH2]C1OOC=1[CH2](4770)', structure=SMILES(
    '[CH2]C1OOC=1[CH2]'), E0=(378.163, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(84.0734, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.96831, 0.0367992, 
    -1.29514e-05, -1.1882e-08, 7.74577e-12, 45562.7, 20.2751], Tmin=(100,
    'K'), Tmax=(989.445, 'K')), NASAPolynomial(coeffs=[12.0054, 0.0139358, 
    -5.14417e-06, 9.51092e-10, -6.83516e-14, 42709.4, -32.4234], Tmin=(
    989.445, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(378.163, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(224.491,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene) + radical(C=C(O)CJ) + radical(C=C(O)CJ)'
    ))
species(label='[O]C1CCC=1[O](4771)', structure=SMILES('[O]C1CCC=1[O]'), E0=
    (-9.03999, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(84.0734, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.11592, 0.0261978, 
    3.03549e-05, -6.89659e-08, 3.16912e-11, -1005.23, 18.4871], Tmin=(100,
    'K'), Tmax=(916.12, 'K')), NASAPolynomial(coeffs=[16.2665, 0.00421118, 
    1.19134e-06, -3.23732e-10, 1.90749e-14, -5268.04, -57.6566], Tmin=(
    916.12, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0
    =(-9.03999, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(232.805,
    '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-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene) + radical(C=C(C)OJ) + radical(C=C(C)OJ)'
    ))
species(label='[CH]C([O])=C([CH2])O(4772)', structure=SMILES(
    '[CH]C([O])=C([CH2])O'), E0=(208.387, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3000, 3100, 440, 815, 1455, 1000, 3615,
    1277.5, 1000, 325, 375, 415, 465, 420, 450, 1700, 1750, 326.876, 
    326.877, 326.877, 326.878], 'cm^-1')), HinderedRotor(inertia=(0.666048,
    'amu*angstrom^2'), symmetry=1, barrier=(50.5013, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.666051, 'amu*angstrom^2'
    ), symmetry=1, barrier=(50.5013, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.666049, 'amu*angstrom^2'), symmetry=1, barrier
    =(50.5013, 'kJ/mol'), semiclassical=False)], spinMultiplicity=5,
    opticalIsomers=1, molecularWeight=(84.0734, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.314626, 0.0657956,
    -7.0325e-05, 3.64317e-08, -7.01864e-12, 25208.9, 25.6128], Tmin=(100,
    'K'), Tmax=(1481.85, 'K')), NASAPolynomial(coeffs=[17.6541, 0.00778996,
    -2.71145e-07, -1.85431e-10, 1.95104e-14, 21299.8, -60.7104], Tmin=(
    1481.85, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(208.387, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(220.334,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(C=C(C)OJ) + radical(AllylJ2_triplet)'
    ))
species(label='C=C1OCC1=O(4726)', structure=SMILES('C=C1OCC1=O'), E0=(-
    131.603, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(84.0734, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.25933, 0.018031, 
    6.02671e-05, -9.83835e-08, 4.03574e-11, -15747.1, 14.1318], Tmin=(100,
    'K'), Tmax=(956.358, 'K')), NASAPolynomial(coeffs=[17.2722, 0.00627055,
    -1.32723e-06, 3.48369e-10, -3.72188e-14, -20952.4, -69.8277], Tmin=(
    956.358, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-131.603, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(232.805,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsHH) + ring(Cyclobutane)'
    ))
species(label='N2', structure=SMILES('N#N'), E0=(-8.64289, '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='GRI-Mech'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    3.53101, -0.000123661, -5.02999e-07, 2.43531e-09, -1.40881e-12, -
    1046.98, 2.96747], Tmin=(200, 'K'), Tmax=(1000, 'K')), NASAPolynomial(
    coeffs=[2.95258, 0.0013969, -4.92632e-07, 7.8601e-11, -4.60755e-15, -
    923.949, 5.87189], Tmin=(1000, 'K'), Tmax=(6000, 'K'))], Tmin=(200, 'K'
    ), Tmax=(6000, 'K'), E0=(-8.64289, 'kJ/mol'), Cp0=(29.1007, 'J/(mol*K)'
    ), CpInf=(37.4151, 'J/(mol*K)'), label='N2', comment=
    'Thermo library: primaryThermoLibrary'))
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'))
species(label='He', structure=SMILES('[He]'), E0=(-6.19738, 'kJ/mol'),
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(4.0026, 'amu'),
    collisionModel=TransportData(shapeIndex=0, epsilon=(84.8076, 'J/mol'),
    sigma=(2.576, 'angstroms'), dipoleMoment=(0, 'De'), polarizability=(0,
    'angstroms^3'), rotrelaxcollnum=0.0, comment='NOx2018'),
    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, 0.928724], Tmin=(200, 'K'), Tmax=(1000, 'K')
    ), NASAPolynomial(coeffs=[2.5, 0, 0, 0, 0, -745.375, 0.928724], 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='He', comment='Thermo library: primaryThermoLibrary'))
species(label='Ar', structure=SMILES('[Ar]'), E0=(-6.19738, 'kJ/mol'),
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(39.348, 'amu'),
    collisionModel=TransportData(shapeIndex=0, epsilon=(1134.93, 'J/mol'),
    sigma=(3.33, '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, 0, 0, 0, 0, -745.375, 4.37967], Tmin=(200, 'K'), Tmax=(1000, 'K')),
    NASAPolynomial(coeffs=[2.5, 0, 0, 0, 0, -745.375, 4.37967], 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='Ar', comment='Thermo library: primaryThermoLibrary'))
transitionState(label='TS1', E0=(-58.255, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS2', E0=(215.579, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS3', E0=(130.018, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS4', E0=(243.165, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS5', E0=(95.3449, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS6', E0=(321.728, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS7', E0=(401.104, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS8', E0=(128.944, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS9', E0=(67.9806, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS10', E0=(486.364, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS11', E0=(212.248, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS12', E0=(178.533, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS13', E0=(623.71, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS14', E0=(251.723, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS15', E0=(235.669, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS16', E0=(-49.9707, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS17', E0=(476.878, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS18', E0=(143.469, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS19', E0=(378.163, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS20', E0=(72.1897, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS21', E0=(233.36, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS22', E0=(-49.9707, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
reaction(label='reaction1', reactants=['C=C([O])C(=C)[O](4287)'], products=
    ['C=C=O(598)', 'C=C=O(598)'], 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=['C=C([O])C(=C)[O](4287)'], products=
    ['[CH2]C1([O])OC1=C(4747)'], transitionState='TS2', kinetics=Arrhenius(
    A=(667193000000.0, 's^-1'), n=-0.0500183, Ea=(273.834, 'kJ/mol'), T0=(1,
    'K'), comment=
    """Estimated using template [R4_S_D;doublebond_intra_2H;radadd_intra] for rate rule [R4_S_(Cd)_D;doublebond_intra_2H;radadd_intra_O]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Exocyclic
Ea raised from 272.9 to 273.8 kJ/mol to match endothermicity of reaction."""
    ))
reaction(label='reaction3', reactants=['C=C=O(598)', '[CH2][C]=O(601)'],
    products=['C=C([O])C(=C)[O](4287)'], transitionState='TS3', kinetics=
    Arrhenius(A=(238.054, 'm^3/(mol*s)'), n=1.55554, Ea=(28.5522, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using average of templates [Cdd_Od;CJ] + [Ck_O;YJ] for rate rule [Ck_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction4', reactants=['[CH]=C(O)C(=C)[O](4761)'], products
    =['C=C([O])C(=C)[O](4287)'], transitionState='TS4', kinetics=Arrhenius(
    A=(6718.85, 's^-1'), n=2.58467, Ea=(192.129, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""
    ))
reaction(label='reaction5', reactants=['[CH]=C([O])C(=C)O(4762)'], products
    =['C=C([O])C(=C)[O](4287)'], transitionState='TS5', kinetics=Arrhenius(
    A=(37100, 's^-1'), n=2.23, Ea=(44.3086, 'kJ/mol'), T0=(1, 'K'), comment
    =
    """Estimated using template [R4H_DSS;Cd_rad_out_singleH;XH_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""
    ))
reaction(label='reaction6', reactants=['[CH2][C]=O(601)', '[CH2][C]=O(601)'
    ], products=['C=C([O])C(=C)[O](4287)'], transitionState='TS6', kinetics
    =Arrhenius(A=(9894490.0, 'm^3/(mol*s)'), n=-0.126319, Ea=(0, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -15.6 to -15.6 kJ/mol.
Ea raised from -15.6 to 0 kJ/mol."""
    ))
reaction(label='reaction7', reactants=['H(8)', '[CH]=C([O])C(=C)[O](4763)'],
    products=['C=C([O])C(=C)[O](4287)'], transitionState='TS7', kinetics=
    Arrhenius(A=(57871100.0, 'm^3/(mol*s)'), n=0.0433333, Ea=(0.458029,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [Cd_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""
    ))
reaction(label='reaction8', reactants=['C=C([O])C(=C)[O](4287)'], products=
    ['[CH2]C([O])=C1CO1(4764)'], transitionState='TS8', kinetics=Arrhenius(
    A=(1319090000000.0, 's^-1'), n=0.400725, Ea=(187.199, 'kJ/mol'), T0=(1,
    'K'), comment=
    """Estimated using template [R3_D;doublebond_intra;radadd_intra] for rate rule [R3_D;doublebond_intra_secDe_2H;radadd_intra_O]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""
    ))
reaction(label='reaction9', reactants=['C=C([O])C(=C)[O](4287)'], products=
    ['[CH2]C1OCC=1[O](4765)'], transitionState='TS9', kinetics=Arrhenius(A=
    (206838000.0, 's^-1'), n=1.06803, Ea=(126.236, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_O]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""
    ))
reaction(label='reaction10', reactants=['[CH]=C([O])C([CH2])[O](4670)'],
    products=['C=C([O])C(=C)[O](4287)'], transitionState='TS10', kinetics=
    Arrhenius(A=(743700000.0, 's^-1'), n=1.045, Ea=(63.4002, 'kJ/mol'), T0=
    (1, 'K'), comment=
    """Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""
    ))
reaction(label='reaction11', reactants=['[CH]C([O])=C(C)[O](4766)'],
    products=['C=C([O])C(=C)[O](4287)'], transitionState='TS11', kinetics=
    Arrhenius(A=(1542670000.0, 's^-1'), n=0.311, Ea=(24.9733, 'kJ/mol'), T0
    =(1, 'K'), comment=
    """Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""
    ))
reaction(label='reaction12', reactants=['C=C([O])C(=C)[O](4287)'], products
    =['C=C1OOC1=C(4730)'], transitionState='TS12', kinetics=Arrhenius(A=(
    1620000000000.0, 's^-1'), n=-0.305, Ea=(236.788, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using template [R4_SSS;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSS;O_rad;Opri_rad]
Euclidian distance = 1.41421356237
family: Birad_recombination
Ea raised from 233.6 to 236.8 kJ/mol to match endothermicity of reaction."""
    ))
reaction(label='reaction13', reactants=['O(T)(63)', 'C=[C]C(=C)[O](4767)'],
    products=['C=C([O])C(=C)[O](4287)'], transitionState='TS13', kinetics=
    Arrhenius(A=(93609.6, 'm^3/(mol*s)'), n=1.13083, Ea=(163.847, 'kJ/mol'),
    T0=(1, 'K'), Tmin=(303.03, 'K'), Tmax=(2000, 'K'), comment=
    """Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/OneDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination"""
    ))
reaction(label='reaction14', reactants=['C=C([O])C(=C)[O](4287)'], products
    =['[CH2]C1([O])CC1=O(4731)'], transitionState='TS14', kinetics=
    Arrhenius(A=(7870420000.0, 's^-1'), n=0.743095, Ea=(309.978, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using template [R4_S;multiplebond_intra;radadd_intra_cs2H] for rate rule [R4_S_CO;carbonylbond_intra;radadd_intra_cs2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Exocyclic"""
    ))
reaction(label='reaction16', reactants=['C=C([O])C[C]=O(4289)'], products=[
    'C=C([O])C(=C)[O](4287)'], transitionState='TS15', kinetics=Arrhenius(A
    =(3530000.0, 's^-1'), n=1.73, Ea=(245.601, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using an average for rate rule [cCs(-HH)CJ;CJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""
    ))
reaction(label='reaction16', reactants=['C=C([O])C(=C)[O](4287)'], products
    =['O=C1CCC1=O(4285)'], transitionState='TS16', 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=
    """From training reaction 2 used for R4_SSS;C_rad_out_2H;Cpri_rad_out_2H
Exact match found for rate rule [R4_SSS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 0
family: Birad_recombination"""
    ))
reaction(label='reaction17', reactants=['CH2(T)(28)',
    '[CH2]C([O])=C=O(4768)'], products=['C=C([O])C(=C)[O](4287)'],
    transitionState='TS17', kinetics=Arrhenius(A=(1148540.0, 'm^3/(mol*s)'),
    n=0.575199, Ea=(34.3157, 'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using template [Y_rad;Birad] for rate rule [CO_rad/OneDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination"""
    ))
reaction(label='reaction18', reactants=['[CH]C(=O)C(C)=O(4769)'], products=
    ['C=C([O])C(=C)[O](4287)'], transitionState='TS18', kinetics=Arrhenius(
    A=(111300, 's^-1'), n=2.23, Ea=(44.3086, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""
    ))
reaction(label='reaction19', reactants=['C=C([O])C(=C)[O](4287)'], products
    =['[CH2]C1OOC=1[CH2](4770)'], transitionState='TS19', kinetics=
    Arrhenius(A=(150300000000.0, 's^-1'), n=0.221, Ea=(436.418, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_O]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic
Ea raised from 433.8 to 436.4 kJ/mol to match endothermicity of reaction."""
    ))
reaction(label='reaction20', reactants=['C=C([O])C(=C)[O](4287)'], products
    =['[O]C1CCC=1[O](4771)'], transitionState='TS20', kinetics=Arrhenius(A=
    (321867000.0, 's^-1'), n=0.926191, Ea=(130.445, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using an average for rate rule [R4_S_D;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""
    ))
reaction(label='reaction21', reactants=['[CH]C([O])=C([CH2])O(4772)'],
    products=['C=C([O])C(=C)[O](4287)'], transitionState='TS21', kinetics=
    Arrhenius(A=(514222000.0, 's^-1'), n=0.311, Ea=(24.9733, 'kJ/mol'), T0=
    (1, 'K'), comment=
    """Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""
    ))
reaction(label='reaction22', reactants=['C=C([O])C(=C)[O](4287)'], products
    =['C=C1OCC1=O(4726)'], transitionState='TS22', kinetics=Arrhenius(A=(
    3240000000000.0, '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;Y_rad_out;Cpri_rad_out_2H] for rate rule [R4_SSS;O_rad;Cpri_rad_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Birad_recombination"""
    ))
network(label='1434', isomers=['C=C([O])C(=C)[O](4287)'], reactants=[(
    'C=C=O(598)', 'C=C=O(598)')], bathGas={'N2': 0.25, 'Ne': 0.25, 'He': 
    0.25, 'Ar': 0.25})
pressureDependence(label='1434', Tmin=(1200, 'K'), Tmax=(1500, 'K'), Tcount
    =10, Tlist=([1201.48, 1213.22, 1236.21, 1269.31, 1310.55, 1356.92, 
    1404.16, 1447.02, 1479.84, 1497.7], 'K'), Pmin=(1, 'atm'), Pmax=(10,
    'atm'), Pcount=10, Plist=([1.02771, 1.14872, 1.41959, 1.89986, 2.67608,
    3.83649, 5.40396, 7.23219, 8.93758, 9.98989], 'bar'), maximumGrainSize=
    (0.5, 'kcal/mol'), minimumGrainCount=250, method=
    'modified strong collision', interpolationModel=('Chebyshev', 6, 4),
    activeKRotor=True, activeJRotor=True, rmgmode=True)

species(
    label = 'C=C([O])C(=C)[O](4287)',
    structure = SMILES('C=C([O])C(=C)[O]'),
    E0 = (-58.255,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,325,375,415,465,420,450,1700,1750,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.748337,'amu*angstrom^2'), symmetry=1, barrier=(17.2057,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.997607,0.0584394,-6.83662e-05,3.90436e-08,-8.38063e-12,-6891.8,19.5611], Tmin=(100,'K'), Tmax=(1280.24,'K')), NASAPolynomial(coeffs=[15.401,0.00708442,-7.52352e-07,-4.1362e-11,8.63622e-15,-10059.1,-51.4517], Tmin=(1280.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-58.255,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C=O(598)',
    structure = SMILES('C=C=O'),
    E0 = (-59.3981,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2120,512.5,787.5],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.52746,0.00708371,9.17709e-06,-1.64254e-08,6.71115e-12,-7123.94,5.7438], Tmin=(100,'K'), Tmax=(956.683,'K')), NASAPolynomial(coeffs=[5.76495,0.00596559,-1.98486e-06,3.52744e-10,-2.51619e-14,-7929,-6.92178], Tmin=(956.683,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-59.3981,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-(Cdd-O2d)HH)"""),
)

species(
    label = '[CH2]C1([O])OC1=C(4747)',
    structure = SMILES('[CH2]C1([O])OC1=C'),
    E0 = (215.579,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.03914,0.0434331,1.55892e-05,-7.98184e-08,4.23611e-11,26055.3,17.1968], Tmin=(100,'K'), Tmax=(896.506,'K')), NASAPolynomial(coeffs=[26.8342,-0.012463,1.00684e-05,-2.06116e-09,1.3915e-13,19051.4,-117.699], Tmin=(896.506,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(215.579,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(methyleneoxirane) + radical(C=CC(O)2CJ) + radical(C=CC(C)(O)OJ)"""),
)

species(
    label = '[CH2][C]=O(601)',
    structure = SMILES('[CH2][C]=O'),
    E0 = (160.864,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,672.051,672.102],'cm^-1')),
        HinderedRotor(inertia=(0.000373196,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.57974,0.00389613,2.17609e-05,-3.06386e-08,1.18311e-11,19367.5,10.1348], Tmin=(100,'K'), Tmax=(961.532,'K')), NASAPolynomial(coeffs=[6.4326,0.00553733,-1.87382e-06,3.59985e-10,-2.76653e-14,18194.3,-6.76404], Tmin=(961.532,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.864,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH) + radical(CJC=O) + radical(CsCJ=O)"""),
)

species(
    label = '[CH]=C(O)C(=C)[O](4761)',
    structure = SMILES('[CH]=C(O)C(=C)[O]'),
    E0 = (51.0364,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2950,3100,1380,975,1025,1650,3615,1277.5,1000,325,375,415,465,420,450,1700,1750,180],'cm^-1')),
        HinderedRotor(inertia=(0.94452,'amu*angstrom^2'), symmetry=1, barrier=(21.7164,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.948297,'amu*angstrom^2'), symmetry=1, barrier=(21.8032,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.402498,0.0677956,-8.41561e-05,4.81702e-08,-1.01258e-11,6277.59,21.29], Tmin=(100,'K'), Tmax=(1347.27,'K')), NASAPolynomial(coeffs=[19.124,0.00123139,2.17933e-06,-6.0043e-10,4.66833e-14,2229.55,-70.9127], Tmin=(1347.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(51.0364,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH]=C([O])C(=C)O(4762)',
    structure = SMILES('[CH]=C([O])C(=C)O'),
    E0 = (51.0364,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2950,3100,1380,975,1025,1650,3615,1277.5,1000,325,375,415,465,420,450,1700,1750,180],'cm^-1')),
        HinderedRotor(inertia=(0.94452,'amu*angstrom^2'), symmetry=1, barrier=(21.7164,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.948297,'amu*angstrom^2'), symmetry=1, barrier=(21.8032,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.402498,0.0677956,-8.41561e-05,4.81702e-08,-1.01258e-11,6277.59,21.29], Tmin=(100,'K'), Tmax=(1347.27,'K')), NASAPolynomial(coeffs=[19.124,0.00123139,2.17933e-06,-6.0043e-10,4.66833e-14,2229.55,-70.9127], Tmin=(1347.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(51.0364,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(Cds_P)"""),
)

species(
    label = 'H(8)',
    structure = SMILES('[H]'),
    E0 = (211.805,'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-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25474.2,-0.444973], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = '[CH]=C([O])C(=C)[O](4763)',
    structure = SMILES('[CH]=C([O])C(=C)[O]'),
    E0 = (188.841,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,325,375,415,465,420,450,1700,1750,3120,650,792.5,1650,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.74757,'amu*angstrom^2'), symmetry=1, barrier=(17.1881,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (83.0654,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.26098,0.0578203,-6.96776e-05,3.5096e-08,-4.46474e-12,22813.5,19.7231], Tmin=(100,'K'), Tmax=(835.129,'K')), NASAPolynomial(coeffs=[15.2434,0.00498285,-1.6128e-07,-1.32e-10,1.43249e-14,19985.1,-48.1658], Tmin=(835.129,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(188.841,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=C(C)OJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]C([O])=C1CO1(4764)',
    structure = SMILES('[CH2]C([O])=C1CO1'),
    E0 = (70.4222,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.63195,0.037277,7.7262e-06,-5.3961e-08,2.88812e-11,8569.07,18.0282], Tmin=(100,'K'), Tmax=(896.72,'K')), NASAPolynomial(coeffs=[19.2951,-0.00103674,4.10857e-06,-9.34395e-10,6.40217e-14,3773.93,-74.3348], Tmin=(896.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(70.4222,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(methyleneoxirane) + radical(C=C(C)OJ) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2]C1OCC=1[O](4765)',
    structure = SMILES('[CH2]C1OCC=1[O]'),
    E0 = (45.1909,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.80643,0.0310666,2.69509e-05,-7.27028e-08,3.48245e-11,5530.25,18.1721], Tmin=(100,'K'), Tmax=(910.523,'K')), NASAPolynomial(coeffs=[19.2005,7.80537e-06,3.39934e-06,-7.51909e-10,4.83795e-14,482.618,-74.4382], Tmin=(910.523,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(45.1909,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene) + radical(C=C(O)CJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH]=C([O])C([CH2])[O](4670)',
    structure = SMILES('[CH]=C([O])C([CH2])[O]'),
    E0 = (422.964,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3120,650,792.5,1650,1380,1390,370,380,2900,435,350,440,435,1725,348.182,348.629],'cm^-1')),
        HinderedRotor(inertia=(0.00138675,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153886,'amu*angstrom^2'), symmetry=1, barrier=(13.2427,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.978995,0.0575745,-6.39579e-05,3.41141e-08,-6.88429e-12,50987.1,26.592], Tmin=(100,'K'), Tmax=(1317.58,'K')), NASAPolynomial(coeffs=[16.5117,0.00647686,-1.29781e-06,1.3857e-10,-6.84593e-15,47236.2,-51.3298], Tmin=(1317.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(422.964,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(Cds_P) + radical(CJCO) + radical(C=C(C)OJ) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH]C([O])=C(C)[O](4766)',
    structure = SMILES('[CH]C([O])=C(C)[O]'),
    E0 = (187.275,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,415.999,423.007,424.029,426.016,426.649],'cm^-1')),
        HinderedRotor(inertia=(0.406161,'amu*angstrom^2'), symmetry=1, barrier=(52.535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.409877,'amu*angstrom^2'), symmetry=1, barrier=(52.3172,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.38805,0.0533632,-4.69176e-05,1.82889e-08,-1.45123e-12,22621.8,22.5724], Tmin=(100,'K'), Tmax=(926.104,'K')), NASAPolynomial(coeffs=[12.0777,0.0176331,-5.95583e-06,9.74801e-10,-6.3352e-14,20194.1,-30.5954], Tmin=(926.104,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(187.275,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(AllylJ2_triplet) + radical(C=C(C)OJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C1OOC1=C(4730)',
    structure = SMILES('C=C1OOC1=C'),
    E0 = (178.533,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.26274,0.0337843,-1.66016e-05,1.99158e-09,3.87466e-13,21538.7,15.006], Tmin=(100,'K'), Tmax=(1462.36,'K')), NASAPolynomial(coeffs=[10.3315,0.0187829,-8.46519e-06,1.58796e-09,-1.08648e-13,18423,-29.5719], Tmin=(1462.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.533,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(12methylenecyclobutane)"""),
)

species(
    label = 'O(T)(63)',
    structure = SMILES('[O]'),
    E0 = (243.034,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, 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=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,29230.2,4.09104], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29230.2,4.09104], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.034,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O(T)""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'C=[C]C(=C)[O](4767)',
    structure = SMILES('C=[C]C(=C)[O]'),
    E0 = (216.829,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,350,440,435,1725,1685,370,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.44423,'amu*angstrom^2'), symmetry=1, barrier=(33.2056,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.074,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.65189,0.0455512,-4.93436e-05,2.74298e-08,-5.80388e-12,26168.2,16.7593], Tmin=(100,'K'), Tmax=(1302.66,'K')), NASAPolynomial(coeffs=[11.8538,0.00923597,-1.78226e-06,1.49149e-10,-4.09118e-15,23933.6,-33.5317], Tmin=(1302.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(216.829,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CJC=C)"""),
)

species(
    label = '[CH2]C1([O])CC1=O(4731)',
    structure = SMILES('[CH2]C1([O])CC1=O'),
    E0 = (251.602,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.32471,0.0558139,-6.10874e-05,3.04613e-08,-4.64446e-12,30360,20.2176], Tmin=(100,'K'), Tmax=(886.93,'K')), NASAPolynomial(coeffs=[13.7042,0.0107186,-2.97695e-06,4.29238e-10,-2.60027e-14,27741.8,-40.4012], Tmin=(886.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(251.602,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(cyclopropanone) + radical(CC(C)(C=O)OJ) + radical(CJC(C)(C=O)O)"""),
)

species(
    label = 'C=C([O])C[C]=O(4289)',
    structure = SMILES('C=C([O])C[C]=O'),
    E0 = (-9.93192,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2850,1437.5,1250,1305,750,350,350,440,435,1725,2950,3100,1380,975,1025,1650,324.792,330.365],'cm^-1')),
        HinderedRotor(inertia=(0.00160356,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.18643,'amu*angstrom^2'), symmetry=1, barrier=(14.1741,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3870.22,'J/mol'), sigma=(6.17892,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=604.52 K, Pc=37.23 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.8518,0.0390599,-1.98669e-05,-3.983e-09,4.33907e-12,-1110.19,21.7565], Tmin=(100,'K'), Tmax=(1073,'K')), NASAPolynomial(coeffs=[13.0537,0.0132107,-5.97245e-06,1.20314e-09,-8.89465e-14,-4430.01,-37.3434], Tmin=(1073,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-9.93192,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(CCCJ=O)"""),
)

species(
    label = 'O=C1CCC1=O(4285)',
    structure = SMILES('O=C1CCC1=O'),
    E0 = (-194.151,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.44626,0.0285436,-2.27827e-06,-1.0974e-08,4.30504e-12,-23290.5,15.6519], Tmin=(100,'K'), Tmax=(1212.49,'K')), NASAPolynomial(coeffs=[8.23125,0.0221466,-1.00608e-05,1.93547e-09,-1.36213e-13,-25625.9,-17.2179], Tmin=(1212.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-194.151,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs) + ring(Cyclobutane)"""),
)

species(
    label = 'CH2(T)(28)',
    structure = SMILES('[CH2]'),
    E0 = (381.37,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1066.91,2790.99,3622.37],'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=[4.01192,-0.000154979,3.26298e-06,-2.40422e-09,5.69497e-13,45867.7,0.5332], Tmin=(100,'K'), Tmax=(1104.58,'K')), NASAPolynomial(coeffs=[3.14983,0.00296674,-9.76056e-07,1.54115e-10,-9.50338e-15,46058.1,4.77808], Tmin=(1104.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(381.37,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(T)""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = '[CH2]C([O])=C=O(4768)',
    structure = SMILES('[CH2]C([O])=C=O'),
    E0 = (61.1925,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2120,512.5,787.5,350,440,435,1725,3000,3100,440,815,1455,1000,268.279],'cm^-1')),
        HinderedRotor(inertia=(0.24815,'amu*angstrom^2'), symmetry=1, barrier=(12.6709,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0468,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.85947,0.0408907,-5.12138e-05,3.03125e-08,-6.5708e-12,7442.22,17.0853], Tmin=(100,'K'), Tmax=(1331.23,'K')), NASAPolynomial(coeffs=[12.1003,0.00223259,1.23223e-06,-4.02496e-10,3.31511e-14,5414.51,-32.6257], Tmin=(1331.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(61.1925,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cdd-O2d)HHH) + group(Cds-(Cdd-O2d)CsOs) + radical(C=C(C)OJ) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH]C(=O)C(C)=O(4769)',
    structure = SMILES('[CH]C(=O)C(C)=O'),
    E0 = (99.1607,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,365,385,505,600,445,480,1700,1720,180,807.873,808.213,808.417],'cm^-1')),
        HinderedRotor(inertia=(0.0101167,'amu*angstrom^2'), symmetry=1, barrier=(4.69307,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0101266,'amu*angstrom^2'), symmetry=1, barrier=(4.69356,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.204132,'amu*angstrom^2'), symmetry=1, barrier=(4.69341,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.19372,0.0419031,-3.47657e-05,1.53656e-08,-2.88873e-12,11989.4,19.8118], Tmin=(100,'K'), Tmax=(1213.45,'K')), NASAPolynomial(coeffs=[8.14222,0.0222942,-1.0526e-05,2.04821e-09,-1.44997e-13,10545.8,-10.0371], Tmin=(1213.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(99.1607,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs) + radical(CCJ2_triplet)"""),
)

species(
    label = '[CH2]C1OOC=1[CH2](4770)',
    structure = SMILES('[CH2]C1OOC=1[CH2]'),
    E0 = (378.163,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.96831,0.0367992,-1.29514e-05,-1.1882e-08,7.74577e-12,45562.7,20.2751], Tmin=(100,'K'), Tmax=(989.445,'K')), NASAPolynomial(coeffs=[12.0054,0.0139358,-5.14417e-06,9.51092e-10,-6.83516e-14,42709.4,-32.4234], Tmin=(989.445,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(378.163,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene) + radical(C=C(O)CJ) + radical(C=C(O)CJ)"""),
)

species(
    label = '[O]C1CCC=1[O](4771)',
    structure = SMILES('[O]C1CCC=1[O]'),
    E0 = (-9.03999,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.11592,0.0261978,3.03549e-05,-6.89659e-08,3.16912e-11,-1005.23,18.4871], Tmin=(100,'K'), Tmax=(916.12,'K')), NASAPolynomial(coeffs=[16.2665,0.00421118,1.19134e-06,-3.23732e-10,1.90749e-14,-5268.04,-57.6566], Tmin=(916.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-9.03999,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'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-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene) + radical(C=C(C)OJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH]C([O])=C([CH2])O(4772)',
    structure = SMILES('[CH]C([O])=C([CH2])O'),
    E0 = (208.387,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3615,1277.5,1000,325,375,415,465,420,450,1700,1750,326.876,326.877,326.877,326.878],'cm^-1')),
        HinderedRotor(inertia=(0.666048,'amu*angstrom^2'), symmetry=1, barrier=(50.5013,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.666051,'amu*angstrom^2'), symmetry=1, barrier=(50.5013,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.666049,'amu*angstrom^2'), symmetry=1, barrier=(50.5013,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.314626,0.0657956,-7.0325e-05,3.64317e-08,-7.01864e-12,25208.9,25.6128], Tmin=(100,'K'), Tmax=(1481.85,'K')), NASAPolynomial(coeffs=[17.6541,0.00778996,-2.71145e-07,-1.85431e-10,1.95104e-14,21299.8,-60.7104], Tmin=(1481.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(208.387,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(C=C(C)OJ) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'C=C1OCC1=O(4726)',
    structure = SMILES('C=C1OCC1=O'),
    E0 = (-131.603,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.25933,0.018031,6.02671e-05,-9.83835e-08,4.03574e-11,-15747.1,14.1318], Tmin=(100,'K'), Tmax=(956.358,'K')), NASAPolynomial(coeffs=[17.2722,0.00627055,-1.32723e-06,3.48369e-10,-3.72188e-14,-20952.4,-69.8277], Tmin=(956.358,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-131.603,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsHH) + ring(Cyclobutane)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.64289,'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="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53101,-0.000123661,-5.02999e-07,2.43531e-09,-1.40881e-12,-1046.98,2.96747], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.95258,0.0013969,-4.92632e-07,7.8601e-11,-4.60755e-15,-923.949,5.87189], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-8.64289,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: primaryThermoLibrary"""),
)

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"""),
)

species(
    label = 'He',
    structure = SMILES('[He]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (4.0026,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(84.8076,'J/mol'), sigma=(2.576,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], 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="""He""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'Ar',
    structure = SMILES('[Ar]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'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=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], 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="""Ar""", comment="""Thermo library: primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (-58.255,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (215.579,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (130.018,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (243.165,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (95.3449,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (321.728,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (401.104,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (128.944,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (67.9806,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (486.364,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (212.248,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (178.533,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (623.71,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (251.723,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (235.669,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-49.9707,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (476.878,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (143.469,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (378.163,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (72.1897,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (233.36,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (-49.9707,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=C([O])C(=C)[O](4287)'],
    products = ['C=C=O(598)', 'C=C=O(598)'],
    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 = ['C=C([O])C(=C)[O](4287)'],
    products = ['[CH2]C1([O])OC1=C(4747)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.67193e+11,'s^-1'), n=-0.0500183, Ea=(273.834,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_2H;radadd_intra] for rate rule [R4_S_(Cd)_D;doublebond_intra_2H;radadd_intra_O]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Exocyclic
Ea raised from 272.9 to 273.8 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['C=C=O(598)', '[CH2][C]=O(601)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(238.054,'m^3/(mol*s)'), n=1.55554, Ea=(28.5522,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cdd_Od;CJ] + [Ck_O;YJ] for rate rule [Ck_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['[CH]=C(O)C(=C)[O](4761)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH]=C([O])C(=C)O(4762)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(37100,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;XH_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2][C]=O(601)', '[CH2][C]=O(601)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(9.89449e+06,'m^3/(mol*s)'), n=-0.126319, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -15.6 to -15.6 kJ/mol.
Ea raised from -15.6 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction7',
    reactants = ['H(8)', '[CH]=C([O])C(=C)[O](4763)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(5.78711e+07,'m^3/(mol*s)'), n=0.0433333, Ea=(0.458029,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C=C([O])C(=C)[O](4287)'],
    products = ['[CH2]C([O])=C1CO1(4764)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.31909e+12,'s^-1'), n=0.400725, Ea=(187.199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra;radadd_intra] for rate rule [R3_D;doublebond_intra_secDe_2H;radadd_intra_O]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=C([O])C(=C)[O](4287)'],
    products = ['[CH2]C1OCC=1[O](4765)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2.06838e+08,'s^-1'), n=1.06803, Ea=(126.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_O]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH]=C([O])C([CH2])[O](4670)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH]C([O])=C(C)[O](4766)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.54267e+09,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C=C([O])C(=C)[O](4287)'],
    products = ['C=C1OOC1=C(4730)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(236.788,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSS;O_rad;Opri_rad]
Euclidian distance = 1.41421356237
family: Birad_recombination
Ea raised from 233.6 to 236.8 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction13',
    reactants = ['O(T)(63)', 'C=[C]C(=C)[O](4767)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(93609.6,'m^3/(mol*s)'), n=1.13083, Ea=(163.847,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/OneDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C=C([O])C(=C)[O](4287)'],
    products = ['[CH2]C1([O])CC1=O(4731)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(7.87042e+09,'s^-1'), n=0.743095, Ea=(309.978,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_cs2H] for rate rule [R4_S_CO;carbonylbond_intra;radadd_intra_cs2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C=C([O])C[C]=O(4289)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(3.53e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HH)CJ;CJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C=C([O])C(=C)[O](4287)'],
    products = ['O=C1CCC1=O(4285)'],
    transitionState = 'TS16',
    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="""From training reaction 2 used for R4_SSS;C_rad_out_2H;Cpri_rad_out_2H
Exact match found for rate rule [R4_SSS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction17',
    reactants = ['CH2(T)(28)', '[CH2]C([O])=C=O(4768)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.14854e+06,'m^3/(mol*s)'), n=0.575199, Ea=(34.3157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [CO_rad/OneDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH]C(=O)C(C)=O(4769)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(111300,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C=C([O])C(=C)[O](4287)'],
    products = ['[CH2]C1OOC=1[CH2](4770)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.503e+11,'s^-1'), n=0.221, Ea=(436.418,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_O]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic
Ea raised from 433.8 to 436.4 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction20',
    reactants = ['C=C([O])C(=C)[O](4287)'],
    products = ['[O]C1CCC=1[O](4771)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(3.21867e+08,'s^-1'), n=0.926191, Ea=(130.445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_D;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH]C([O])=C([CH2])O(4772)'],
    products = ['C=C([O])C(=C)[O](4287)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C=C([O])C(=C)[O](4287)'],
    products = ['C=C1OCC1=O(4726)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(3.24e+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;Y_rad_out;Cpri_rad_out_2H] for rate rule [R4_SSS;O_rad;Cpri_rad_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Birad_recombination"""),
)

network(
    label = '1434',
    isomers = [
        'C=C([O])C(=C)[O](4287)',
    ],
    reactants = [
        ('C=C=O(598)', 'C=C=O(598)'),
    ],
    bathGas = {
        'N2': 0.25,
        'Ne': 0.25,
        'He': 0.25,
        'Ar': 0.25,
    },
)

pressureDependence(
    label = '1434',
    Tmin = (1200,'K'),
    Tmax = (1500,'K'),
    Tcount = 10,
    Tlist = ([1201.48,1213.22,1236.21,1269.31,1310.55,1356.92,1404.16,1447.02,1479.84,1497.7],'K'),
    Pmin = (1,'atm'),
    Pmax = (10,'atm'),
    Pcount = 10,
    Plist = ([1.02771,1.14872,1.41959,1.89986,2.67608,3.83649,5.40396,7.23219,8.93758,9.98989],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)

