species(
    label = 'CC[CH]OC=[C]O(16326)',
    structure = SMILES('CC[CH]OC=[C]O'),
    E0 = (15.5917,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.61963,0.0947929,-0.000102563,5.14014e-08,-9.41799e-12,2102.36,33.5745], Tmin=(100,'K'), Tmax=(1583.35,'K')), NASAPolynomial(coeffs=[26.6274,0.00368009,2.46622e-06,-7.00013e-10,5.24992e-14,-4366.61,-107.863], Tmin=(1583.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(15.5917,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(C=CJO)"""),
)

species(
    label = 'C2H5CHO(70)',
    structure = SMILES('CCC=O'),
    E0 = (-204.33,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,2782.5,750,1395,475,1775,1000],'cm^-1')),
        HinderedRotor(inertia=(0.207559,'amu*angstrom^2'), symmetry=1, barrier=(4.77219,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.208362,'amu*angstrom^2'), symmetry=1, barrier=(4.79065,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (58.0791,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3133.67,'J/mol'), sigma=(5.35118,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=489.47 K, Pc=46.4 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.90578,0.0240644,-7.06356e-06,-9.81837e-10,5.55825e-13,-24535.9,13.5806], Tmin=(100,'K'), Tmax=(1712.49,'K')), NASAPolynomial(coeffs=[7.69109,0.0189242,-7.84934e-06,1.38273e-09,-8.99057e-14,-27060.1,-14.6647], Tmin=(1712.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-204.33,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), label="""propanal""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'HCCOH(50)',
    structure = SMILES('C#CO'),
    E0 = (80.0402,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3615,1277.5,1000,287.694,287.7,1588.42],'cm^-1')),
        HinderedRotor(inertia=(0.002037,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    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=[2.05541,0.0252003,-3.80822e-05,3.09891e-08,-9.898e-12,9768.72,12.2272], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[6.3751,0.00549429,-1.88137e-06,2.93804e-10,-1.71772e-14,8932.78,-8.24498], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(80.0402,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""HCCOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

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

species(
    label = 'CC[CH]OC=C=O(11033)',
    structure = SMILES('CC[CH]OC=C=O'),
    E0 = (-42.6767,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2120,512.5,787.5,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.784311,'amu*angstrom^2'), symmetry=1, barrier=(18.0328,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.784932,'amu*angstrom^2'), symmetry=1, barrier=(18.0471,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.783919,'amu*angstrom^2'), symmetry=1, barrier=(18.0238,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.783348,'amu*angstrom^2'), symmetry=1, barrier=(18.0107,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.497034,0.0824293,-8.71412e-05,4.41743e-08,-8.43082e-12,-4956.83,27.2121], Tmin=(100,'K'), Tmax=(1430.21,'K')), NASAPolynomial(coeffs=[22.6022,0.00932509,-1.55444e-06,1.23854e-10,-4.40898e-15,-10694.8,-89.4543], Tmin=(1430.21,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-42.6767,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)OsH) + radical(CCsJOC(O))"""),
)

species(
    label = 'CC=COC=[C]O(16333)',
    structure = SMILES('CC=COC=[C]O'),
    E0 = (-35.2603,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.859541,'amu*angstrom^2'), symmetry=1, barrier=(19.7625,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.856966,'amu*angstrom^2'), symmetry=1, barrier=(19.7033,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.859233,'amu*angstrom^2'), symmetry=1, barrier=(19.7555,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.856561,'amu*angstrom^2'), symmetry=1, barrier=(19.694,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.519896,0.0629925,-2.91964e-05,-2.19457e-08,1.74896e-11,-4102.94,28.325], Tmin=(100,'K'), Tmax=(918.887,'K')), NASAPolynomial(coeffs=[20.8275,0.0102682,-1.36776e-06,1.17542e-10,-8.88136e-15,-9341.21,-76.1254], Tmin=(918.887,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-35.2603,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO)"""),
)

species(
    label = 'CC[CH]OC#CO(16334)',
    structure = SMILES('CC[CH]OC#CO'),
    E0 = (39.0297,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2100,2250,500,550,3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.113833,0.0756716,-6.80494e-05,2.344e-08,-7.49358e-13,4842.81,25.1161], Tmin=(100,'K'), Tmax=(991.535,'K')), NASAPolynomial(coeffs=[20.0835,0.0145849,-5.09729e-06,9.21425e-10,-6.58991e-14,-74.5938,-75.8835], Tmin=(991.535,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(39.0297,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CtH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Ct-CtOs) + group(Ct-CtOs) + radical(CCsJOCs)"""),
)

species(
    label = '[CH]=[C]O(172)',
    structure = SMILES('[CH]=[C]O'),
    E0 = (348.31,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3120,650,792.5,1650,1058.91,1059.8],'cm^-1')),
        HinderedRotor(inertia=(0.315045,'amu*angstrom^2'), symmetry=1, barrier=(7.24351,'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=[3.22339,0.0198737,-3.18466e-05,3.10436e-08,-1.17427e-11,41917.3,13.7606], Tmin=(100,'K'), Tmax=(829.31,'K')), NASAPolynomial(coeffs=[3.78101,0.0111997,-5.33323e-06,1.02849e-09,-7.13893e-14,42030.6,12.4155], Tmin=(829.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(348.31,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(Cds_P) + radical(C=CJO)"""),
)

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

species(
    label = 'C=COC=[C]O(16335)',
    structure = SMILES('C=COC=[C]O'),
    E0 = (0.765339,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1685,370,3615,1277.5,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.02039,'amu*angstrom^2'), symmetry=1, barrier=(23.4608,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.02039,'amu*angstrom^2'), symmetry=1, barrier=(23.4607,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.02,'amu*angstrom^2'), symmetry=1, barrier=(23.4517,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.0813,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.18401,0.0471843,-7.66589e-06,-4.19226e-08,2.50632e-11,207.304,24.1366], Tmin=(100,'K'), Tmax=(903.102,'K')), NASAPolynomial(coeffs=[20.7652,0.000561563,3.15789e-06,-7.38443e-10,4.99131e-14,-4964.98,-77.3908], Tmin=(903.102,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(0.765339,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO)"""),
)

species(
    label = 'CC[CH]OC=C[O](3309)',
    structure = SMILES('CC[CH]OC=C[O]'),
    E0 = (-82.6899,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.16278,0.0714675,-2.20208e-05,-4.55029e-08,2.92528e-11,-9776.73,26.6136], Tmin=(100,'K'), Tmax=(919.182,'K')), NASAPolynomial(coeffs=[27.4722,0.00396759,2.03463e-06,-5.05346e-10,3.06058e-14,-17085.8,-116.504], Tmin=(919.182,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-82.6899,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(C=COJ)"""),
)

species(
    label = 'C[CH]COC=[C]O(3311)',
    structure = SMILES('C[CH]COC=[C]O'),
    E0 = (21.5664,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.189656,0.0656753,-1.71107e-05,-4.46754e-08,2.78876e-11,2747.94,30.0902], Tmin=(100,'K'), Tmax=(914.203,'K')), NASAPolynomial(coeffs=[24.7204,0.00646719,1.07669e-06,-3.58087e-10,2.24932e-14,-3748.28,-97.0546], Tmin=(914.203,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(21.5664,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(CCJCO)"""),
)

species(
    label = 'CC[CH]O[C]=CO(16336)',
    structure = SMILES('CC[CH]O[C]=CO'),
    E0 = (15.5917,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.61963,0.0947929,-0.000102563,5.14014e-08,-9.41799e-12,2102.36,33.5745], Tmin=(100,'K'), Tmax=(1583.35,'K')), NASAPolynomial(coeffs=[26.6274,0.00368009,2.46622e-06,-7.00013e-10,5.24992e-14,-4366.61,-107.863], Tmin=(1583.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(15.5917,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(C=CJO)"""),
)

species(
    label = 'CCCO[C]=[C]O(16337)',
    structure = SMILES('CCCO[C]=[C]O'),
    E0 = (61.4085,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1670,1700,300,440,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.503618,0.0808755,-8.08644e-05,3.95991e-08,-7.32194e-12,7563.42,33.2185], Tmin=(100,'K'), Tmax=(1494.4,'K')), NASAPolynomial(coeffs=[21.5176,0.012263,-2.2893e-06,2.16194e-10,-9.20357e-15,2061.4,-78.2551], Tmin=(1494.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(61.4085,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(C=CJO)"""),
)

species(
    label = '[CH2]CCOC=[C]O(16338)',
    structure = SMILES('[CH2]CCOC=[C]O'),
    E0 = (26.9107,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3010,987.5,1337.5,450,1655,1685,370,3615,1277.5,1000,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0419843,0.0715116,-3.58179e-05,-2.33723e-08,1.97672e-11,3393.59,29.9101], Tmin=(100,'K'), Tmax=(916.233,'K')), NASAPolynomial(coeffs=[23.9255,0.00850973,-2.33995e-07,-1.06705e-10,6.17929e-15,-2715.1,-92.6769], Tmin=(916.233,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(26.9107,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(RCCJ)"""),
)

species(
    label = 'C[CH][CH]OC=CO(3315)',
    structure = SMILES('C[CH][CH]OC=CO'),
    E0 = (-24.2504,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3050,390,425,1340,1360,335,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.38985,0.073318,-1.69778e-05,-6.12654e-08,3.80318e-11,-2736.75,28.5165], Tmin=(100,'K'), Tmax=(903.819,'K')), NASAPolynomial(coeffs=[31.4041,-0.00420736,6.82348e-06,-1.47435e-09,9.87981e-14,-11064.7,-135.932], Tmin=(903.819,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-24.2504,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(CCJCO)"""),
)

species(
    label = 'CCCOC=[C][O](3314)',
    structure = SMILES('CCCOC=[C][O]'),
    E0 = (-36.8731,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.409201,0.0639061,-2.23908e-05,-2.87006e-08,1.90741e-11,-4291.71,28.2147], Tmin=(100,'K'), Tmax=(940.013,'K')), NASAPolynomial(coeffs=[20.8585,0.0145236,-3.644e-06,5.94852e-10,-4.43682e-14,-9798.96,-78.0203], Tmin=(940.013,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-36.8731,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(C=COJ)"""),
)

species(
    label = '[CH2]C[CH]OC=CO(16339)',
    structure = SMILES('[CH2]C[CH]OC=CO'),
    E0 = (-18.9061,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.40939,0.100761,-0.000109444,5.37892e-08,-9.51341e-12,-2008.32,35.0877], Tmin=(100,'K'), Tmax=(1684.53,'K')), NASAPolynomial(coeffs=[28.44,-4.61652e-05,4.85551e-06,-1.15567e-09,8.19656e-14,-8492.32,-118.227], Tmin=(1684.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-18.9061,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(RCCJ)"""),
)

species(
    label = 'CC[CH][O](563)',
    structure = SMILES('CC[CH][O]'),
    E0 = (133.127,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,298.357,1774.23],'cm^-1')),
        HinderedRotor(inertia=(0.129074,'amu*angstrom^2'), symmetry=1, barrier=(8.14273,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00364816,'amu*angstrom^2'), symmetry=1, barrier=(8.14268,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0791,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.1585,0.0245341,-8.42945e-06,1.83944e-10,2.32791e-13,16036.2,14.3859], Tmin=(100,'K'), Tmax=(2077.96,'K')), NASAPolynomial(coeffs=[11.8474,0.0146996,-6.30487e-06,1.09829e-09,-6.9226e-14,10937.4,-37.4679], Tmin=(2077.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(133.127,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCOJ) + radical(CCsJOH)"""),
)

species(
    label = 'CC=COC=CO(3319)',
    structure = SMILES('CC=COC=CO'),
    E0 = (-275.004,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.305526,0.0612812,-2.43407e-06,-6.06619e-08,3.37337e-11,-32923.7,25.9662], Tmin=(100,'K'), Tmax=(914.611,'K')), NASAPolynomial(coeffs=[24.9886,0.00610692,1.49959e-06,-4.39007e-10,2.72438e-14,-39646.2,-102.98], Tmin=(914.611,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-275.004,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH)"""),
)

species(
    label = 'CCCOC=C=O(3320)',
    structure = SMILES('CCCOC=C=O'),
    E0 = (-236.604,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.443552,0.0663786,-3.74787e-05,-7.3361e-09,1.0026e-11,-28318.1,24.3564], Tmin=(100,'K'), Tmax=(958.356,'K')), NASAPolynomial(coeffs=[18.6461,0.0182864,-5.84597e-06,1.01672e-09,-7.21746e-14,-33087.4,-69.3664], Tmin=(958.356,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-236.604,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)OsH)"""),
)

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

species(
    label = 'C[CH]OC=[C]O(16340)',
    structure = SMILES('C[CH]OC=[C]O'),
    E0 = (39.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,1685,370,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.930688,'amu*angstrom^2'), symmetry=1, barrier=(21.3983,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.930196,'amu*angstrom^2'), symmetry=1, barrier=(21.387,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.930788,'amu*angstrom^2'), symmetry=1, barrier=(21.4007,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.928791,'amu*angstrom^2'), symmetry=1, barrier=(21.3547,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.03625,0.0807051,-9.09629e-05,4.60483e-08,-8.36492e-12,4942.64,29.2389], Tmin=(100,'K'), Tmax=(1639.69,'K')), NASAPolynomial(coeffs=[23.7349,-0.00183873,4.77975e-06,-1.10437e-09,7.84796e-14,-207.879,-93.4518], Tmin=(1639.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(39.372,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(CCsJOC(O))"""),
)

species(
    label = '[CH2]C(C)OC=[C]O(3333)',
    structure = SMILES('[CH2]C(C)OC=[C]O'),
    E0 = (19.5315,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,1685,370,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.45938,0.0943405,-0.000102904,5.2401e-08,-9.79829e-12,2567.76,32.9263], Tmin=(100,'K'), Tmax=(1539.02,'K')), NASAPolynomial(coeffs=[26.0774,0.00477344,1.93301e-06,-6.10422e-10,4.72452e-14,-3776.77,-104.871], Tmin=(1539.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(19.5315,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CJC(C)OC) + radical(C=CJO)"""),
)

species(
    label = 'CCC1OC=C1O(3476)',
    structure = SMILES('CCC1OC=C1O'),
    E0 = (-275.836,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,3150,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.598555,0.0431727,6.58694e-05,-1.4138e-07,6.43837e-11,-33023.5,22.2884], Tmin=(100,'K'), Tmax=(921.123,'K')), NASAPolynomial(coeffs=[29.93,-0.00209382,5.87769e-06,-1.19082e-09,7.09603e-14,-41910.3,-135.717], Tmin=(921.123,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-275.836,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclobutene)"""),
)

species(
    label = '[CH]CC(144)',
    structure = SMILES('[CH]CC'),
    E0 = (328.221,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,328.86,330.153,2894.73],'cm^-1')),
        HinderedRotor(inertia=(0.00155435,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00154734,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.00371,0.0161454,1.44268e-05,-2.62511e-08,1.01943e-11,39516.8,12.6846], Tmin=(100,'K'), Tmax=(1003.27,'K')), NASAPolynomial(coeffs=[6.63826,0.0156478,-5.75067e-06,1.05874e-09,-7.51289e-14,38083.3,-8.37163], Tmin=(1003.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(328.221,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet)"""),
)

species(
    label = '[O]C=[C]O(7867)',
    structure = SMILES('[O]C=[C]O'),
    E0 = (79.4349,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3615,1277.5,1000,3010,987.5,1337.5,450,1655,472.648],'cm^-1')),
        HinderedRotor(inertia=(0.000754551,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.49143,0.00601759,2.14158e-05,-2.72001e-08,9.0609e-12,9576.42,16.4916], Tmin=(100,'K'), Tmax=(1104.62,'K')), NASAPolynomial(coeffs=[6.08617,0.0113044,-5.70157e-06,1.19907e-09,-8.97995e-14,8107.39,-0.339445], Tmin=(1104.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(79.4349,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=CJO) + radical(C=COJ)"""),
)

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

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

transitionState(
    label = 'TS1',
    E0 = (15.5917,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (199.822,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (183.268,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (265.932,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (179.866,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (165.53,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (178.371,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (130.35,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (249.649,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (226.928,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (144.063,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (164.961,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (42.4739,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (177.513,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (481.437,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (23.9597,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (23.9597,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (459.234,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (195.573,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (23.4995,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (407.656,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CC[CH]OC=[C]O(16326)'],
    products = ['C2H5CHO(70)', 'HCCOH(50)'],
    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 = ['H(3)', 'CC[CH]OC=C=O(11033)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.185e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_Cdd;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'CC=COC=[C]O(16333)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(3.72e+08,'cm^3/(mol*s)'), n=1.477, Ea=(6.73624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2825 used for Cds-CsH_Cds-OsH;HJ
Exact match found for rate rule [Cds-CsH_Cds-OsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'CC[CH]OC#CO(16334)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(4278.27,'m^3/(mol*s)'), n=1.383, Ea=(15.1097,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_Ct;HJ] for rate rule [Ct-O_Ct;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C2H5CHO(70)', '[CH]=[C]O(172)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH3(17)', 'C=COC=[C]O(16335)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(41670,'cm^3/(mol*s)'), n=2.299, Ea=(28.5767,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2827 used for Cds-HH_Cds-OsH;CsJ-HHH
Exact match found for rate rule [Cds-HH_Cds-OsH;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CC[CH]OC=[C]O(16326)'],
    products = ['CC[CH]OC=C[O](3309)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(4.96519e+09,'s^-1'), n=1.05826, Ea=(162.779,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_Cd;XH_out] for rate rule [R2H_S;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C[CH]COC=[C]O(3311)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(5.4e-20,'s^-1'), n=9.13, Ea=(108.784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 341 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['CC[CH]O[C]=CO(16336)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.231e+11,'s^-1'), n=0.765, Ea=(234.057,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['CCCO[C]=[C]O(16337)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(4.53164e+09,'s^-1'), n=1.09, Ea=(165.519,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_O;Y_rad_out;Cs_H_out_H/(NonDeC/Cs)] for rate rule [R3H_SS_O;Cd_rad_out;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]CCOC=[C]O(16338)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(8.3e-15,'s^-1'), n=8.11, Ea=(117.152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 339 used for R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/NonDeO
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['CC[CH]OC=[C]O(16326)'],
    products = ['C[CH][CH]OC=CO(3315)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.182e+10,'s^-1'), n=0.86, Ea=(149.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC] for rate rule [R5HJ_3;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['CC[CH]OC=[C]O(16326)'],
    products = ['CCCOC=[C][O](3314)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(0.0378492,'s^-1'), n=3.26, Ea=(26.8822,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_H/NonDeC;XH_out] for rate rule [R5HJ_3;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['CC[CH]OC=[C]O(16326)'],
    products = ['[CH2]C[CH]OC=CO(16339)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(7.74e+09,'s^-1'), n=1.08, Ea=(161.921,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleNd;Cs_H_out_2H] for rate rule [R6HJ_3;Cd_rad_out_singleNd;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]=[C]O(172)', 'CC[CH][O](563)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(7.46075e+06,'m^3/(mol*s)'), n=0.027223, 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 -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction16',
    reactants = ['CC[CH]OC=[C]O(16326)'],
    products = ['CC=COC=CO(3319)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction17',
    reactants = ['CC[CH]OC=[C]O(16326)'],
    products = ['CCCOC=C=O(3320)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(3.21e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CH2(S)(23)', 'C[CH]OC=[C]O(16340)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(215646,'m^3/(mol*s)'), n=0.444, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2]C(C)OC=[C]O(3333)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(8.62395e+08,'s^-1'), n=1.1925, Ea=(176.042,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CsJ-HH;CH3] + [cCs(-HR!H)CJ;CsJ;CH3] for rate rule [cCs(-HR!H)CJ;CsJ-HH;CH3]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction20',
    reactants = ['CC[CH]OC=[C]O(16326)'],
    products = ['CCC1OC=C1O(3476)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=-0.1525, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_1H;Ypri_rad_out] + [R4;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSD;C_rad_out_H/NonDeC;CdsinglepriND_rad_out]
Euclidian distance = 3.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH]CC(144)', '[O]C=[C]O(7867)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Birad] for rate rule [O_rad/OneDe;Birad]
Euclidian distance = 1.0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

network(
    label = '3036',
    isomers = [
        'CC[CH]OC=[C]O(16326)',
    ],
    reactants = [
        ('C2H5CHO(70)', 'HCCOH(50)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3036',
    Tmin = (300,'K'),
    Tmax = (2000,'K'),
    Tcount = 8,
    Tlist = ([302.47,323.145,369.86,455.987,609.649,885.262,1353.64,1896.74],'K'),
    Pmin = (0.01,'bar'),
    Pmax = (100,'bar'),
    Pcount = 5,
    Plist = ([0.0125282,0.0667467,1,14.982,79.8202],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)


71a9f13de60bbb6089696084e32492e509bda7bb
<mask token>

species(label='CC[CH]OC=[C]O(16326)', structure=SMILES('CC[CH]OC=[C]O'), E0
    =(15.5917, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3025, 
    407.5, 1350, 352.5, 3010, 987.5, 1337.5, 450, 1655, 3615, 1277.5, 1000,
    1685, 370, 2750, 2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 2750, 
    2850, 1437.5, 1250, 1305, 750, 350, 200, 800, 1200, 1600], 'cm^-1')),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(100.116, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.61963, 0.0947929, -
    0.000102563, 5.14014e-08, -9.41799e-12, 2102.36, 33.5745], Tmin=(100,
    'K'), Tmax=(1583.35, 'K')), NASAPolynomial(coeffs=[26.6274, 0.00368009,
    2.46622e-06, -7.00013e-10, 5.24992e-14, -4366.61, -107.863], Tmin=(
    1583.35, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(15.5917, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(336.736,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(C=CJO)'
    ))
species(label='C2H5CHO(70)', structure=SMILES('CCC=O'), E0=(-204.33,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 2850, 1437.5, 
    1250, 1305, 750, 350, 2750, 2800, 2850, 1350, 1500, 750, 1050, 1375, 
    1000, 2782.5, 750, 1395, 475, 1775, 1000], 'cm^-1')), HinderedRotor(
    inertia=(0.207559, 'amu*angstrom^2'), symmetry=1, barrier=(4.77219,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.208362,
    'amu*angstrom^2'), symmetry=1, barrier=(4.79065, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(58.0791, 'amu'), collisionModel=TransportData(
    shapeIndex=2, epsilon=(3133.67, 'J/mol'), sigma=(5.35118, 'angstroms'),
    dipoleMoment=(0, 'C*m'), polarizability=(0, 'angstroms^3'),
    rotrelaxcollnum=0, comment=
    'Epsilon & sigma estimated with Tc=489.47 K, Pc=46.4 bar (from Joback method)'
    ), energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'),
    T0=(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=
    [2.90578, 0.0240644, -7.06356e-06, -9.81837e-10, 5.55825e-13, -24535.9,
    13.5806], Tmin=(100, 'K'), Tmax=(1712.49, 'K')), NASAPolynomial(coeffs=
    [7.69109, 0.0189242, -7.84934e-06, 1.38273e-09, -8.99057e-14, -27060.1,
    -14.6647], Tmin=(1712.49, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(-204.33, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(224.491, 'J/(mol*K)'), label='propanal', comment=
    'Thermo library: DFT_QCI_thermo'))
species(label='HCCOH(50)', structure=SMILES('C#CO'), E0=(80.0402, 'kJ/mol'),
    modes=[HarmonicOscillator(frequencies=([2175, 525, 3615, 1277.5, 1000, 
    287.694, 287.7, 1588.42], 'cm^-1')), HinderedRotor(inertia=(0.002037,
    'amu*angstrom^2'), symmetry=1, barrier=(0.119627, 'kJ/mol'),
    semiclassical=False)], 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=[2.05541, 0.0252003, -
    3.80822e-05, 3.09891e-08, -9.898e-12, 9768.72, 12.2272], Tmin=(200, 'K'
    ), Tmax=(1000, 'K')), NASAPolynomial(coeffs=[6.3751, 0.00549429, -
    1.88137e-06, 2.93804e-10, -1.71772e-14, 8932.78, -8.24498], Tmin=(1000,
    'K'), Tmax=(6000, 'K'))], Tmin=(200, 'K'), Tmax=(6000, 'K'), E0=(
    80.0402, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(103.931,
    'J/(mol*K)'), label='HCCOH', comment=
    'Thermo library: Klippenstein_Glarborg2016'))
species(label='H(3)', structure=SMILES('[H]'), E0=(211.792, 'kJ/mol'),
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(1.00794, 'amu'),
    collisionModel=TransportData(shapeIndex=0, epsilon=(1205.6, 'J/mol'),
    sigma=(2.05, 'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(0,
    'angstroms^3'), rotrelaxcollnum=0.0, comment='GRI-Mech'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    2.5, 9.24385e-15, -1.3678e-17, 6.66185e-21, -1.00107e-24, 25472.7, -
    0.459566], Tmin=(100, 'K'), Tmax=(3459.6, 'K')), NASAPolynomial(coeffs=
    [2.5, 9.20456e-12, -3.58608e-15, 6.15199e-19, -3.92042e-23, 25472.7, -
    0.459566], Tmin=(3459.6, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(211.792, 'kJ/mol'), Cp0=(20.7862, 'J/(mol*K)'),
    CpInf=(20.7862, 'J/(mol*K)'), label='H', comment=
    'Thermo library: BurkeH2O2'))
species(label='CC[CH]OC=C=O(11033)', structure=SMILES('CC[CH]OC=C=O'), E0=(
    -42.6767, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 2850,
    1437.5, 1250, 1305, 750, 350, 2120, 512.5, 787.5, 3010, 987.5, 1337.5, 
    450, 1655, 2750, 2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 3025, 
    407.5, 1350, 352.5, 180, 180, 180, 180], 'cm^-1')), HinderedRotor(
    inertia=(0.784311, 'amu*angstrom^2'), symmetry=1, barrier=(18.0328,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.784932,
    'amu*angstrom^2'), symmetry=1, barrier=(18.0471, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.783919, 'amu*angstrom^2'
    ), symmetry=1, barrier=(18.0238, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.783348, 'amu*angstrom^2'), symmetry=1, barrier
    =(18.0107, 'kJ/mol'), semiclassical=False)], spinMultiplicity=2,
    opticalIsomers=1, molecularWeight=(99.1079, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.497034, 0.0824293,
    -8.71412e-05, 4.41743e-08, -8.43082e-12, -4956.83, 27.2121], Tmin=(100,
    'K'), Tmax=(1430.21, 'K')), NASAPolynomial(coeffs=[22.6022, 0.00932509,
    -1.55444e-06, 1.23854e-10, -4.40898e-15, -10694.8, -89.4543], Tmin=(
    1430.21, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-42.6767, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(315.95,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)OsH) + radical(CCsJOC(O))'
    ))
species(label='CC=COC=[C]O(16333)', structure=SMILES('CC=COC=[C]O'), E0=(-
    35.2603, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([1685, 370, 
    2995, 3010, 3025, 975, 987.5, 1000, 1300, 1337.5, 1375, 400, 450, 500, 
    1630, 1655, 1680, 3615, 1277.5, 1000, 2750, 2800, 2850, 1350, 1500, 750,
    1050, 1375, 1000, 180, 180, 180], 'cm^-1')), HinderedRotor(inertia=(
    0.859541, 'amu*angstrom^2'), symmetry=1, barrier=(19.7625, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.856966, 'amu*angstrom^2'
    ), symmetry=1, barrier=(19.7033, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.859233, 'amu*angstrom^2'), symmetry=1, barrier
    =(19.7555, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.856561, 'amu*angstrom^2'), symmetry=1, barrier=(19.694, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=2, opticalIsomers=1,
    molecularWeight=(99.1079, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.519896, 0.0629925, -
    2.91964e-05, -2.19457e-08, 1.74896e-11, -4102.94, 28.325], Tmin=(100,
    'K'), Tmax=(918.887, 'K')), NASAPolynomial(coeffs=[20.8275, 0.0102682, 
    -1.36776e-06, 1.17542e-10, -8.88136e-15, -9341.21, -76.1254], Tmin=(
    918.887, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-35.2603, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(315.95,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO)'
    ))
species(label='CC[CH]OC#CO(16334)', structure=SMILES('CC[CH]OC#CO'), E0=(
    39.0297, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 2850,
    1437.5, 1250, 1305, 750, 350, 2100, 2250, 500, 550, 3025, 407.5, 1350, 
    352.5, 3615, 1277.5, 1000, 2750, 2800, 2850, 1350, 1500, 750, 1050, 
    1375, 1000, 200, 800, 1200, 1600], 'cm^-1')), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=2, opticalIsomers=1, molecularWeight=(99.1079, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    0.113833, 0.0756716, -6.80494e-05, 2.344e-08, -7.49358e-13, 4842.81, 
    25.1161], Tmin=(100, 'K'), Tmax=(991.535, 'K')), NASAPolynomial(coeffs=
    [20.0835, 0.0145849, -5.09729e-06, 9.21425e-10, -6.58991e-14, -74.5938,
    -75.8835], Tmin=(991.535, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(39.0297, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(311.793, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CtH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Ct-CtOs) + group(Ct-CtOs) + radical(CCsJOCs)'
    ))
species(label='[CH]=[C]O(172)', structure=SMILES('[CH]=[C]O'), E0=(348.31,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([1685, 370, 3120, 650,
    792.5, 1650, 1058.91, 1059.8], 'cm^-1')), HinderedRotor(inertia=(
    0.315045, 'amu*angstrom^2'), symmetry=1, barrier=(7.24351, '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=[3.22339, 0.0198737, -
    3.18466e-05, 3.10436e-08, -1.17427e-11, 41917.3, 13.7606], Tmin=(100,
    'K'), Tmax=(829.31, 'K')), NASAPolynomial(coeffs=[3.78101, 0.0111997, -
    5.33323e-06, 1.02849e-09, -7.13893e-14, 42030.6, 12.4155], Tmin=(829.31,
    'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(348.31,
    'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(153.818, 'J/(mol*K)'),
    comment=
    'Thermo library: Klippenstein_Glarborg2016 + radical(Cds_P) + radical(C=CJO)'
    ))
species(label='CH3(17)', structure=SMILES('[CH3]'), E0=(136.188, 'kJ/mol'),
    modes=[HarmonicOscillator(frequencies=([604.263, 1333.71, 1492.19, 
    2836.77, 2836.77, 3806.92], 'cm^-1'))], spinMultiplicity=2,
    opticalIsomers=1, molecularWeight=(15.0345, 'amu'), collisionModel=
    TransportData(shapeIndex=2, epsilon=(1197.29, 'J/mol'), sigma=(3.8,
    'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(0, 'angstroms^3'
    ), rotrelaxcollnum=0.0, comment='GRI-Mech'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.65718, 0.0021266, 
    5.45839e-06, -6.6181e-09, 2.46571e-12, 16422.7, 1.67354], Tmin=(200,
    'K'), Tmax=(1000, 'K')), NASAPolynomial(coeffs=[2.97812, 0.00579785, -
    1.97558e-06, 3.07298e-10, -1.79174e-14, 16509.5, 4.72248], Tmin=(1000,
    'K'), Tmax=(6000, 'K'))], Tmin=(200, 'K'), Tmax=(6000, 'K'), E0=(
    136.188, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(83.1447,
    'J/(mol*K)'), label='CH3', comment=
    'Thermo library: Klippenstein_Glarborg2016'))
species(label='C=COC=[C]O(16335)', structure=SMILES('C=COC=[C]O'), E0=(
    0.765339, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2950, 3100,
    1380, 975, 1025, 1650, 1685, 370, 3615, 1277.5, 1000, 2995, 3025, 975, 
    1000, 1300, 1375, 400, 500, 1630, 1680, 180, 180, 180], 'cm^-1')),
    HinderedRotor(inertia=(1.02039, 'amu*angstrom^2'), symmetry=1, barrier=
    (23.4608, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    1.02039, 'amu*angstrom^2'), symmetry=1, barrier=(23.4607, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(1.02, 'amu*angstrom^2'),
    symmetry=1, barrier=(23.4517, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=2, opticalIsomers=1, molecularWeight=(85.0813, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    1.18401, 0.0471843, -7.66589e-06, -4.19226e-08, 2.50632e-11, 207.304, 
    24.1366], Tmin=(100, 'K'), Tmax=(903.102, 'K')), NASAPolynomial(coeffs=
    [20.7652, 0.000561563, 3.15789e-06, -7.38443e-10, 4.99131e-14, -4964.98,
    -77.3908], Tmin=(903.102, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(0.765339, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(245.277, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO)'
    ))
species(label='CC[CH]OC=C[O](3309)', structure=SMILES('CC[CH]OC=C[O]'), E0=
    (-82.6899, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 
    2850, 1437.5, 1250, 1305, 750, 350, 2995, 3025, 975, 1000, 1300, 1375, 
    400, 500, 1630, 1680, 2750, 2800, 2850, 1350, 1500, 750, 1050, 1375, 
    1000, 3025, 407.5, 1350, 352.5, 200, 800, 1066.67, 1333.33, 1600],
    'cm^-1')), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry
    =1, barrier=(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(
    inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.156089,
    'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=3, opticalIsomers=1, molecularWeight=(100.116, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-
    0.16278, 0.0714675, -2.20208e-05, -4.55029e-08, 2.92528e-11, -9776.73, 
    26.6136], Tmin=(100, 'K'), Tmax=(919.182, 'K')), NASAPolynomial(coeffs=
    [27.4722, 0.00396759, 2.03463e-06, -5.05346e-10, 3.06058e-14, -17085.8,
    -116.504], Tmin=(919.182, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(-82.6899, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(340.893, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(C=COJ)'
    ))
species(label='C[CH]COC=[C]O(3311)', structure=SMILES('C[CH]COC=[C]O'), E0=
    (21.5664, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3025, 
    407.5, 1350, 352.5, 3010, 987.5, 1337.5, 450, 1655, 3615, 1277.5, 1000,
    1685, 370, 2750, 2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 2750, 
    2850, 1437.5, 1250, 1305, 750, 350, 200, 800, 1200, 1600], 'cm^-1')),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(100.116, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.189656, 0.0656753, -
    1.71107e-05, -4.46754e-08, 2.78876e-11, 2747.94, 30.0902], Tmin=(100,
    'K'), Tmax=(914.203, 'K')), NASAPolynomial(coeffs=[24.7204, 0.00646719,
    1.07669e-06, -3.58087e-10, 2.24932e-14, -3748.28, -97.0546], Tmin=(
    914.203, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(21.5664, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(336.736,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(CCJCO)'
    ))
species(label='CC[CH]O[C]=CO(16336)', structure=SMILES('CC[CH]O[C]=CO'), E0
    =(15.5917, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3025, 
    407.5, 1350, 352.5, 3010, 987.5, 1337.5, 450, 1655, 3615, 1277.5, 1000,
    1685, 370, 2750, 2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 2750, 
    2850, 1437.5, 1250, 1305, 750, 350, 200, 800, 1200, 1600], 'cm^-1')),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(100.116, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.61963, 0.0947929, -
    0.000102563, 5.14014e-08, -9.41799e-12, 2102.36, 33.5745], Tmin=(100,
    'K'), Tmax=(1583.35, 'K')), NASAPolynomial(coeffs=[26.6274, 0.00368009,
    2.46622e-06, -7.00013e-10, 5.24992e-14, -4366.61, -107.863], Tmin=(
    1583.35, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(15.5917, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(336.736,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(C=CJO)'
    ))
species(label='CCCO[C]=[C]O(16337)', structure=SMILES('CCCO[C]=[C]O'), E0=(
    61.4085, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 
    2783.33, 2816.67, 2850, 1425, 1450, 1225, 1275, 1270, 1340, 700, 800, 
    300, 400, 1670, 1700, 300, 440, 3615, 1277.5, 1000, 2750, 2800, 2850, 
    1350, 1500, 750, 1050, 1375, 1000, 200, 800, 1200, 1600], 'cm^-1')),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(100.116, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.503618, 0.0808755, -
    8.08644e-05, 3.95991e-08, -7.32194e-12, 7563.42, 33.2185], Tmin=(100,
    'K'), Tmax=(1494.4, 'K')), NASAPolynomial(coeffs=[21.5176, 0.012263, -
    2.2893e-06, 2.16194e-10, -9.20357e-15, 2061.4, -78.2551], Tmin=(1494.4,
    'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(
    61.4085, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(336.736,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(C=CJO)'
    ))
species(label='[CH2]CCOC=[C]O(16338)', structure=SMILES('[CH2]CCOC=[C]O'),
    E0=(26.9107, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 
    2783.33, 2816.67, 2850, 1425, 1450, 1225, 1275, 1270, 1340, 700, 800, 
    300, 400, 3010, 987.5, 1337.5, 450, 1655, 1685, 370, 3615, 1277.5, 1000,
    3000, 3100, 440, 815, 1455, 1000, 200, 800, 1200, 1600], 'cm^-1')),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(100.116, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0419843, 0.0715116, -
    3.58179e-05, -2.33723e-08, 1.97672e-11, 3393.59, 29.9101], Tmin=(100,
    'K'), Tmax=(916.233, 'K')), NASAPolynomial(coeffs=[23.9255, 0.00850973,
    -2.33995e-07, -1.06705e-10, 6.17929e-15, -2715.1, -92.6769], Tmin=(
    916.233, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(26.9107, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(336.736,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(RCCJ)'
    ))
species(label='C[CH][CH]OC=CO(3315)', structure=SMILES('C[CH][CH]OC=CO'),
    E0=(-24.2504, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3000, 
    3050, 390, 425, 1340, 1360, 335, 370, 2995, 3025, 975, 1000, 1300, 1375,
    400, 500, 1630, 1680, 3615, 1277.5, 1000, 2750, 2800, 2850, 1350, 1500,
    750, 1050, 1375, 1000, 200, 800, 1200, 1600], 'cm^-1')), HinderedRotor(
    inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.156089,
    'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(100.116, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.38985, 0.073318, -
    1.69778e-05, -6.12654e-08, 3.80318e-11, -2736.75, 28.5165], Tmin=(100,
    'K'), Tmax=(903.819, 'K')), NASAPolynomial(coeffs=[31.4041, -0.00420736,
    6.82348e-06, -1.47435e-09, 9.87981e-14, -11064.7, -135.932], Tmin=(
    903.819, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-24.2504, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(336.736,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(CCJCO)'
    ))
species(label='CCCOC=[C][O](3314)', structure=SMILES('CCCOC=[C][O]'), E0=(-
    36.8731, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 
    2783.33, 2816.67, 2850, 1425, 1450, 1225, 1275, 1270, 1340, 700, 800, 
    300, 400, 1685, 370, 2750, 2800, 2850, 1350, 1500, 750, 1050, 1375, 
    1000, 3010, 987.5, 1337.5, 450, 1655, 200, 800, 1066.67, 1333.33, 1600],
    'cm^-1')), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry
    =1, barrier=(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(
    inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.156089,
    'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=3, opticalIsomers=1, molecularWeight=(100.116, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    0.409201, 0.0639061, -2.23908e-05, -2.87006e-08, 1.90741e-11, -4291.71,
    28.2147], Tmin=(100, 'K'), Tmax=(940.013, 'K')), NASAPolynomial(coeffs=
    [20.8585, 0.0145236, -3.644e-06, 5.94852e-10, -4.43682e-14, -9798.96, -
    78.0203], Tmin=(940.013, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(-36.8731, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(340.893, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(C=COJ)'
    ))
species(label='[CH2]C[CH]OC=CO(16339)', structure=SMILES('[CH2]C[CH]OC=CO'),
    E0=(-18.9061, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(100.116, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.40939, 0.100761, -
    0.000109444, 5.37892e-08, -9.51341e-12, -2008.32, 35.0877], Tmin=(100,
    'K'), Tmax=(1684.53, 'K')), NASAPolynomial(coeffs=[28.44, -4.61652e-05,
    4.85551e-06, -1.15567e-09, 8.19656e-14, -8492.32, -118.227], Tmin=(
    1684.53, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-18.9061, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(336.736,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(RCCJ)'
    ))
species(label='CC[CH][O](563)', structure=SMILES('CC[CH][O]'), E0=(133.127,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 2850, 1437.5, 
    1250, 1305, 750, 350, 2750, 2800, 2850, 1350, 1500, 750, 1050, 1375, 
    1000, 3025, 407.5, 1350, 352.5, 298.357, 1774.23], 'cm^-1')),
    HinderedRotor(inertia=(0.129074, 'amu*angstrom^2'), symmetry=1, barrier
    =(8.14273, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.00364816, 'amu*angstrom^2'), symmetry=1, barrier=(8.14268, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(58.0791, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.1585, 0.0245341, -
    8.42945e-06, 1.83944e-10, 2.32791e-13, 16036.2, 14.3859], Tmin=(100,
    'K'), Tmax=(2077.96, 'K')), NASAPolynomial(coeffs=[11.8474, 0.0146996, 
    -6.30487e-06, 1.09829e-09, -6.9226e-14, 10937.4, -37.4679], Tmin=(
    2077.96, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(133.127, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(270.22,
    'J/(mol*K)'), comment=
    'Thermo library: DFT_QCI_thermo + radical(CCOJ) + radical(CCsJOH)'))
species(label='CC=COC=CO(3319)', structure=SMILES('CC=COC=CO'), E0=(-
    275.004, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(100.116, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.305526, 0.0612812, -
    2.43407e-06, -6.06619e-08, 3.37337e-11, -32923.7, 25.9662], Tmin=(100,
    'K'), Tmax=(914.611, 'K')), NASAPolynomial(coeffs=[24.9886, 0.00610692,
    1.49959e-06, -4.39007e-10, 2.72438e-14, -39646.2, -102.98], Tmin=(
    914.611, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-275.004, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(340.893,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH)'
    ))
species(label='CCCOC=C=O(3320)', structure=SMILES('CCCOC=C=O'), E0=(-
    236.604, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(100.116, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.443552, 0.0663786, -
    3.74787e-05, -7.3361e-09, 1.0026e-11, -28318.1, 24.3564], Tmin=(100,
    'K'), Tmax=(958.356, 'K')), NASAPolynomial(coeffs=[18.6461, 0.0182864, 
    -5.84597e-06, 1.01672e-09, -7.21746e-14, -33087.4, -69.3664], Tmin=(
    958.356, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-236.604, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(340.893,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)OsH)'
    ))
species(label='CH2(S)(23)', structure=SMILES('[CH2]'), E0=(419.862,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([1369.36, 2789.41, 
    2993.36], 'cm^-1'))], spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(14.0266, 'amu'), collisionModel=TransportData(
    shapeIndex=2, epsilon=(1197.29, 'J/mol'), sigma=(3.8, 'angstroms'),
    dipoleMoment=(0, 'C*m'), polarizability=(0, 'angstroms^3'),
    rotrelaxcollnum=0.0, comment='GRI-Mech'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[4.19195, -0.00230793, 
    8.0509e-06, -6.60123e-09, 1.95638e-12, 50484.3, -0.754589], Tmin=(200,
    'K'), Tmax=(1000, 'K')), NASAPolynomial(coeffs=[2.28556, 0.00460255, -
    1.97412e-06, 4.09548e-10, -3.34695e-14, 50922.4, 8.67684], Tmin=(1000,
    'K'), Tmax=(3000, 'K'))], Tmin=(200, 'K'), Tmax=(3000, 'K'), E0=(
    419.862, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(58.2013,
    'J/(mol*K)'), label='CH2(S)', comment=
    'Thermo library: Klippenstein_Glarborg2016'))
species(label='C[CH]OC=[C]O(16340)', structure=SMILES('C[CH]OC=[C]O'), E0=(
    39.372, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3025, 407.5,
    1350, 352.5, 3010, 987.5, 1337.5, 450, 1655, 1685, 370, 3615, 1277.5, 
    1000, 2750, 2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 180, 180, 
    180], 'cm^-1')), HinderedRotor(inertia=(0.930688, 'amu*angstrom^2'),
    symmetry=1, barrier=(21.3983, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.930196, 'amu*angstrom^2'), symmetry=1, barrier
    =(21.387, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.930788, 'amu*angstrom^2'), symmetry=1, barrier=(21.4007, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.928791, 'amu*angstrom^2'
    ), symmetry=1, barrier=(21.3547, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=3, opticalIsomers=1, molecularWeight=(86.0892, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-
    1.03625, 0.0807051, -9.09629e-05, 4.60483e-08, -8.36492e-12, 4942.64, 
    29.2389], Tmin=(100, 'K'), Tmax=(1639.69, 'K')), NASAPolynomial(coeffs=
    [23.7349, -0.00183873, 4.77975e-06, -1.10437e-09, 7.84796e-14, -207.879,
    -93.4518], Tmin=(1639.69, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(39.372, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(266.063, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(CCsJOC(O))'
    ))
species(label='[CH2]C(C)OC=[C]O(3333)', structure=SMILES('[CH2]C(C)OC=[C]O'
    ), E0=(19.5315, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3615,
    1277.5, 1000, 2750, 2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 3010,
    987.5, 1337.5, 450, 1655, 1685, 370, 1380, 1390, 370, 380, 2900, 435, 
    3000, 3100, 440, 815, 1455, 1000, 200, 800, 1600], 'cm^-1')),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(100.116, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.45938, 0.0943405, -
    0.000102904, 5.2401e-08, -9.79829e-12, 2567.76, 32.9263], Tmin=(100,
    'K'), Tmax=(1539.02, 'K')), NASAPolynomial(coeffs=[26.0774, 0.00477344,
    1.93301e-06, -6.10422e-10, 4.72452e-14, -3776.77, -104.871], Tmin=(
    1539.02, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(19.5315, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(336.736,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CJC(C)OC) + radical(C=CJO)'
    ))
species(label='CCC1OC=C1O(3476)', structure=SMILES('CCC1OC=C1O'), E0=(-
    275.836, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 3150,
    900, 1100, 2750, 2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 3615, 
    1277.5, 1000, 2750, 2850, 1437.5, 1250, 1305, 750, 350, 300, 800, 800, 
    800, 800, 800, 800, 1600, 1600, 1600, 1600, 1600, 1600], 'cm^-1')),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(100.116, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    0.598555, 0.0431727, 6.58694e-05, -1.4138e-07, 6.43837e-11, -33023.5, 
    22.2884], Tmin=(100, 'K'), Tmax=(921.123, 'K')), NASAPolynomial(coeffs=
    [29.93, -0.00209382, 5.87769e-06, -1.19082e-09, 7.09603e-14, -41910.3, 
    -135.717], Tmin=(921.123, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(-275.836, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(345.051, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclobutene)'
    ))
species(label='[CH]CC(144)', structure=SMILES('[CH]CC'), E0=(328.221,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 2850, 1437.5, 
    1250, 1305, 750, 350, 2750, 2800, 2850, 1350, 1500, 750, 1050, 1375, 
    1000, 328.86, 330.153, 2894.73], 'cm^-1')), HinderedRotor(inertia=(
    0.00155435, 'amu*angstrom^2'), symmetry=1, barrier=(0.119627, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.00154734,
    'amu*angstrom^2'), symmetry=1, barrier=(0.119627, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(42.0797, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.00371, 0.0161454, 
    1.44268e-05, -2.62511e-08, 1.01943e-11, 39516.8, 12.6846], Tmin=(100,
    'K'), Tmax=(1003.27, 'K')), NASAPolynomial(coeffs=[6.63826, 0.0156478, 
    -5.75067e-06, 1.05874e-09, -7.51289e-14, 38083.3, -8.37163], Tmin=(
    1003.27, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(328.221, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(249.434,
    'J/(mol*K)'), comment=
    'Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet)'))
species(label='[O]C=[C]O(7867)', structure=SMILES('[O]C=[C]O'), E0=(79.4349,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([1685, 370, 3615, 
    1277.5, 1000, 3010, 987.5, 1337.5, 450, 1655, 472.648], 'cm^-1')),
    HinderedRotor(inertia=(0.000754551, 'amu*angstrom^2'), symmetry=1,
    barrier=(0.119627, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(58.0361, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.49143, 0.00601759,
    2.14158e-05, -2.72001e-08, 9.0609e-12, 9576.42, 16.4916], Tmin=(100,
    'K'), Tmax=(1104.62, 'K')), NASAPolynomial(coeffs=[6.08617, 0.0113044, 
    -5.70157e-06, 1.19907e-09, -8.97995e-14, 8107.39, -0.339445], Tmin=(
    1104.62, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(79.4349, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(174.604,
    'J/(mol*K)'), comment=
    'Thermo library: DFT_QCI_thermo + radical(C=CJO) + radical(C=COJ)'))
species(label='N2', structure=SMILES('N#N'), E0=(-8.69489, 'kJ/mol'),
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(28.0135, 'amu'),
    collisionModel=TransportData(shapeIndex=1, epsilon=(810.913, 'J/mol'),
    sigma=(3.621, 'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(
    1.76, 'angstroms^3'), rotrelaxcollnum=4.0, comment=
    'PrimaryTransportLibrary'), energyTransferModel=SingleExponentialDown(
    alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85), thermo=NASA(
    polynomials=[NASAPolynomial(coeffs=[3.61263, -0.00100893, 2.49898e-06, 
    -1.43376e-09, 2.58636e-13, -1051.1, 2.6527], Tmin=(100, 'K'), Tmax=(
    1817.04, 'K')), NASAPolynomial(coeffs=[2.9759, 0.00164141, -7.19722e-07,
    1.25378e-10, -7.91526e-15, -1025.84, 5.53757], Tmin=(1817.04, 'K'),
    Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(-8.69489,
    'kJ/mol'), Cp0=(29.1007, 'J/(mol*K)'), CpInf=(37.4151, 'J/(mol*K)'),
    label='N2', comment='Thermo library: BurkeH2O2'))
species(label='Ne', structure=SMILES('[Ne]'), E0=(-6.19738, 'kJ/mol'),
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(20.1797, 'amu'),
    collisionModel=TransportData(shapeIndex=0, epsilon=(1235.53, 'J/mol'),
    sigma=(3.758e-10, 'm'), dipoleMoment=(0, 'C*m'), polarizability=(0,
    'angstroms^3'), rotrelaxcollnum=0, comment=
    'Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!'
    ), energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'),
    T0=(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=
    [2.5, 0, 0, 0, 0, -745.375, 3.35532], Tmin=(200, 'K'), Tmax=(1000, 'K')
    ), NASAPolynomial(coeffs=[2.5, 0, 0, 0, 0, -745.375, 3.35532], Tmin=(
    1000, 'K'), Tmax=(6000, 'K'))], Tmin=(200, 'K'), Tmax=(6000, 'K'), E0=(
    -6.19738, 'kJ/mol'), Cp0=(20.7862, 'J/(mol*K)'), CpInf=(20.7862,
    'J/(mol*K)'), label='Ne', comment='Thermo library: primaryThermoLibrary'))
transitionState(label='TS1', E0=(15.5917, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS2', E0=(199.822, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS3', E0=(183.268, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS4', E0=(265.932, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS5', E0=(179.866, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS6', E0=(165.53, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS7', E0=(178.371, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS8', E0=(130.35, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS9', E0=(249.649, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS10', E0=(226.928, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS11', E0=(144.063, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS12', E0=(164.961, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS13', E0=(42.4739, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS14', E0=(177.513, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS15', E0=(481.437, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS16', E0=(23.9597, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS17', E0=(23.9597, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS18', E0=(459.234, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS19', E0=(195.573, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS20', E0=(23.4995, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS21', E0=(407.656, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
reaction(label='reaction1', reactants=['CC[CH]OC=[C]O(16326)'], products=[
    'C2H5CHO(70)', 'HCCOH(50)'], 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=['H(3)', 'CC[CH]OC=C=O(11033)'],
    products=['CC[CH]OC=[C]O(16326)'], transitionState='TS2', kinetics=
    Arrhenius(A=(118500000.0, 'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,
    'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1700, 'K'), comment=
    """Estimated using template [Od_R;HJ] for rate rule [Od_Cdd;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction3', reactants=['H(3)', 'CC=COC=[C]O(16333)'],
    products=['CC[CH]OC=[C]O(16326)'], transitionState='TS3', kinetics=
    Arrhenius(A=(372000000.0, 'cm^3/(mol*s)'), n=1.477, Ea=(6.73624,
    'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K'), comment=
    """From training reaction 2825 used for Cds-CsH_Cds-OsH;HJ
Exact match found for rate rule [Cds-CsH_Cds-OsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction4', reactants=['H(3)', 'CC[CH]OC#CO(16334)'],
    products=['CC[CH]OC=[C]O(16326)'], transitionState='TS4', kinetics=
    Arrhenius(A=(4278.27, 'm^3/(mol*s)'), n=1.383, Ea=(15.1097, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using template [Ct_Ct;HJ] for rate rule [Ct-O_Ct;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction5', reactants=['C2H5CHO(70)', '[CH]=[C]O(172)'],
    products=['CC[CH]OC=[C]O(16326)'], transitionState='TS5', kinetics=
    Arrhenius(A=(4000000000.0, 'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,
    'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K'), comment=
    """Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction6', reactants=['CH3(17)', 'C=COC=[C]O(16335)'],
    products=['CC[CH]OC=[C]O(16326)'], transitionState='TS6', kinetics=
    Arrhenius(A=(41670, 'cm^3/(mol*s)'), n=2.299, Ea=(28.5767, 'kJ/mol'),
    T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K'), comment=
    """From training reaction 2827 used for Cds-HH_Cds-OsH;CsJ-HHH
Exact match found for rate rule [Cds-HH_Cds-OsH;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction7', reactants=['CC[CH]OC=[C]O(16326)'], products=[
    'CC[CH]OC=C[O](3309)'], transitionState='TS7', kinetics=Arrhenius(A=(
    4965190000.0, 's^-1'), n=1.05826, Ea=(162.779, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using template [R2H_S;Cd_rad_out_Cd;XH_out] for rate rule [R2H_S;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""
    ))
reaction(label='reaction8', reactants=['C[CH]COC=[C]O(3311)'], products=[
    'CC[CH]OC=[C]O(16326)'], transitionState='TS8', kinetics=Arrhenius(A=(
    5.4e-20, 's^-1'), n=9.13, Ea=(108.784, 'kJ/mol'), T0=(1, 'K'), Tmin=(
    300, 'K'), Tmax=(2500, 'K'), comment=
    """From training reaction 341 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""
    ))
reaction(label='reaction9', reactants=['CC[CH]O[C]=CO(16336)'], products=[
    'CC[CH]OC=[C]O(16326)'], transitionState='TS9', kinetics=Arrhenius(A=(
    123100000000.0, 's^-1'), n=0.765, Ea=(234.057, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using an average for rate rule [R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""
    ))
reaction(label='reaction10', reactants=['CCCO[C]=[C]O(16337)'], products=[
    'CC[CH]OC=[C]O(16326)'], transitionState='TS10', kinetics=Arrhenius(A=(
    4531640000.0, 's^-1'), n=1.09, Ea=(165.519, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using template [R3H_SS_O;Y_rad_out;Cs_H_out_H/(NonDeC/Cs)] for rate rule [R3H_SS_O;Cd_rad_out;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""
    ))
reaction(label='reaction11', reactants=['[CH2]CCOC=[C]O(16338)'], products=
    ['CC[CH]OC=[C]O(16326)'], transitionState='TS11', kinetics=Arrhenius(A=
    (8.3e-15, 's^-1'), n=8.11, Ea=(117.152, 'kJ/mol'), T0=(1, 'K'), Tmin=(
    300, 'K'), Tmax=(2500, 'K'), comment=
    """From training reaction 339 used for R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/NonDeO
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""
    ))
reaction(label='reaction12', reactants=['CC[CH]OC=[C]O(16326)'], products=[
    'C[CH][CH]OC=CO(3315)'], transitionState='TS12', kinetics=Arrhenius(A=(
    11820000000.0, 's^-1'), n=0.86, Ea=(149.369, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using template [RnH;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC] for rate rule [R5HJ_3;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""
    ))
reaction(label='reaction13', reactants=['CC[CH]OC=[C]O(16326)'], products=[
    'CCCOC=[C][O](3314)'], transitionState='TS13', kinetics=Arrhenius(A=(
    0.0378492, 's^-1'), n=3.26, Ea=(26.8822, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using template [R5Hall;C_rad_out_H/NonDeC;XH_out] for rate rule [R5HJ_3;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""
    ))
reaction(label='reaction14', reactants=['CC[CH]OC=[C]O(16326)'], products=[
    '[CH2]C[CH]OC=CO(16339)'], transitionState='TS14', kinetics=Arrhenius(A
    =(7740000000.0, 's^-1'), n=1.08, Ea=(161.921, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using template [RnH;Cd_rad_out_singleNd;Cs_H_out_2H] for rate rule [R6HJ_3;Cd_rad_out_singleNd;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""
    ))
reaction(label='reaction15', reactants=['[CH]=[C]O(172)', 'CC[CH][O](563)'],
    products=['CC[CH]OC=[C]O(16326)'], transitionState='TS15', kinetics=
    Arrhenius(A=(7460750.0, 'm^3/(mol*s)'), n=0.027223, 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 -14.4 to 0 kJ/mol."""
    ))
reaction(label='reaction16', reactants=['CC[CH]OC=[C]O(16326)'], products=[
    'CC=COC=CO(3319)'], transitionState='TS16', kinetics=Arrhenius(A=(
    6420000000.0, 's^-1'), n=0.137, Ea=(8.368, 'kJ/mol'), T0=(1, 'K'), Tmin
    =(300, 'K'), Tmax=(1500, 'K'), comment=
    """Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""
    ))
reaction(label='reaction17', reactants=['CC[CH]OC=[C]O(16326)'], products=[
    'CCCOC=C=O(3320)'], transitionState='TS17', kinetics=Arrhenius(A=(
    3210000000.0, 's^-1'), n=0.137, Ea=(8.368, 'kJ/mol'), T0=(1, 'K'), Tmin
    =(300, 'K'), Tmax=(1500, 'K'), comment=
    """Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""
    ))
reaction(label='reaction18', reactants=['CH2(S)(23)', 'C[CH]OC=[C]O(16340)'
    ], products=['CC[CH]OC=[C]O(16326)'], transitionState='TS18', kinetics=
    Arrhenius(A=(215646, 'm^3/(mol*s)'), n=0.444, Ea=(0, 'kJ/mol'), T0=(1,
    'K'), comment=
    """Estimated using an average for rate rule [carbene;R_H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""
    ))
reaction(label='reaction19', reactants=['[CH2]C(C)OC=[C]O(3333)'], products
    =['CC[CH]OC=[C]O(16326)'], transitionState='TS19', kinetics=Arrhenius(A
    =(862395000.0, 's^-1'), n=1.1925, Ea=(176.042, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using average of templates [cCsCJ;CsJ-HH;CH3] + [cCs(-HR!H)CJ;CsJ;CH3] for rate rule [cCs(-HR!H)CJ;CsJ-HH;CH3]
Euclidian distance = 1.0
family: 1,2_shiftC"""
    ))
reaction(label='reaction20', reactants=['CC[CH]OC=[C]O(16326)'], products=[
    'CCC1OC=C1O(3476)'], transitionState='TS20', kinetics=Arrhenius(A=(
    1800000000000.0, 's^-1'), n=-0.1525, Ea=(7.90776, 'kJ/mol'), T0=(1, 'K'
    ), comment=
    """Estimated using average of templates [Rn;C_rad_out_1H;Ypri_rad_out] + [R4;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSD;C_rad_out_H/NonDeC;CdsinglepriND_rad_out]
Euclidian distance = 3.0
family: Birad_recombination"""
    ))
reaction(label='reaction21', reactants=['[CH]CC(144)', '[O]C=[C]O(7867)'],
    products=['CC[CH]OC=[C]O(16326)'], transitionState='TS21', kinetics=
    Arrhenius(A=(1355.7, 'm^3/(mol*s)'), n=1.40819, Ea=(0, 'kJ/mol'), T0=(1,
    'K'), comment=
    """Estimated using template [O_sec_rad;Birad] for rate rule [O_rad/OneDe;Birad]
Euclidian distance = 1.0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""
    ))
network(label='3036', isomers=['CC[CH]OC=[C]O(16326)'], reactants=[(
    'C2H5CHO(70)', 'HCCOH(50)')], bathGas={'N2': 0.5, 'Ne': 0.5})
pressureDependence(label='3036', Tmin=(300, 'K'), Tmax=(2000, 'K'), Tcount=
    8, Tlist=([302.47, 323.145, 369.86, 455.987, 609.649, 885.262, 1353.64,
    1896.74], 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar'), Pcount=5, Plist=
    ([0.0125282, 0.0667467, 1, 14.982, 79.8202], 'bar'), maximumGrainSize=(
    0.5, 'kcal/mol'), minimumGrainCount=250, method=
    'modified strong collision', interpolationModel=('Chebyshev', 6, 4),
    activeKRotor=True, activeJRotor=True, rmgmode=True)

species(
    label = 'CC[CH]OC=[C]O(16326)',
    structure = SMILES('CC[CH]OC=[C]O'),
    E0 = (15.5917,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.61963,0.0947929,-0.000102563,5.14014e-08,-9.41799e-12,2102.36,33.5745], Tmin=(100,'K'), Tmax=(1583.35,'K')), NASAPolynomial(coeffs=[26.6274,0.00368009,2.46622e-06,-7.00013e-10,5.24992e-14,-4366.61,-107.863], Tmin=(1583.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(15.5917,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(C=CJO)"""),
)

species(
    label = 'C2H5CHO(70)',
    structure = SMILES('CCC=O'),
    E0 = (-204.33,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,2782.5,750,1395,475,1775,1000],'cm^-1')),
        HinderedRotor(inertia=(0.207559,'amu*angstrom^2'), symmetry=1, barrier=(4.77219,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.208362,'amu*angstrom^2'), symmetry=1, barrier=(4.79065,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (58.0791,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3133.67,'J/mol'), sigma=(5.35118,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=489.47 K, Pc=46.4 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.90578,0.0240644,-7.06356e-06,-9.81837e-10,5.55825e-13,-24535.9,13.5806], Tmin=(100,'K'), Tmax=(1712.49,'K')), NASAPolynomial(coeffs=[7.69109,0.0189242,-7.84934e-06,1.38273e-09,-8.99057e-14,-27060.1,-14.6647], Tmin=(1712.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-204.33,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), label="""propanal""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'HCCOH(50)',
    structure = SMILES('C#CO'),
    E0 = (80.0402,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3615,1277.5,1000,287.694,287.7,1588.42],'cm^-1')),
        HinderedRotor(inertia=(0.002037,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    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=[2.05541,0.0252003,-3.80822e-05,3.09891e-08,-9.898e-12,9768.72,12.2272], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[6.3751,0.00549429,-1.88137e-06,2.93804e-10,-1.71772e-14,8932.78,-8.24498], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(80.0402,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""HCCOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

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

species(
    label = 'CC[CH]OC=C=O(11033)',
    structure = SMILES('CC[CH]OC=C=O'),
    E0 = (-42.6767,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2120,512.5,787.5,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.784311,'amu*angstrom^2'), symmetry=1, barrier=(18.0328,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.784932,'amu*angstrom^2'), symmetry=1, barrier=(18.0471,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.783919,'amu*angstrom^2'), symmetry=1, barrier=(18.0238,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.783348,'amu*angstrom^2'), symmetry=1, barrier=(18.0107,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.497034,0.0824293,-8.71412e-05,4.41743e-08,-8.43082e-12,-4956.83,27.2121], Tmin=(100,'K'), Tmax=(1430.21,'K')), NASAPolynomial(coeffs=[22.6022,0.00932509,-1.55444e-06,1.23854e-10,-4.40898e-15,-10694.8,-89.4543], Tmin=(1430.21,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-42.6767,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)OsH) + radical(CCsJOC(O))"""),
)

species(
    label = 'CC=COC=[C]O(16333)',
    structure = SMILES('CC=COC=[C]O'),
    E0 = (-35.2603,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.859541,'amu*angstrom^2'), symmetry=1, barrier=(19.7625,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.856966,'amu*angstrom^2'), symmetry=1, barrier=(19.7033,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.859233,'amu*angstrom^2'), symmetry=1, barrier=(19.7555,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.856561,'amu*angstrom^2'), symmetry=1, barrier=(19.694,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.519896,0.0629925,-2.91964e-05,-2.19457e-08,1.74896e-11,-4102.94,28.325], Tmin=(100,'K'), Tmax=(918.887,'K')), NASAPolynomial(coeffs=[20.8275,0.0102682,-1.36776e-06,1.17542e-10,-8.88136e-15,-9341.21,-76.1254], Tmin=(918.887,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-35.2603,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO)"""),
)

species(
    label = 'CC[CH]OC#CO(16334)',
    structure = SMILES('CC[CH]OC#CO'),
    E0 = (39.0297,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2100,2250,500,550,3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.113833,0.0756716,-6.80494e-05,2.344e-08,-7.49358e-13,4842.81,25.1161], Tmin=(100,'K'), Tmax=(991.535,'K')), NASAPolynomial(coeffs=[20.0835,0.0145849,-5.09729e-06,9.21425e-10,-6.58991e-14,-74.5938,-75.8835], Tmin=(991.535,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(39.0297,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CtH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Ct-CtOs) + group(Ct-CtOs) + radical(CCsJOCs)"""),
)

species(
    label = '[CH]=[C]O(172)',
    structure = SMILES('[CH]=[C]O'),
    E0 = (348.31,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3120,650,792.5,1650,1058.91,1059.8],'cm^-1')),
        HinderedRotor(inertia=(0.315045,'amu*angstrom^2'), symmetry=1, barrier=(7.24351,'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=[3.22339,0.0198737,-3.18466e-05,3.10436e-08,-1.17427e-11,41917.3,13.7606], Tmin=(100,'K'), Tmax=(829.31,'K')), NASAPolynomial(coeffs=[3.78101,0.0111997,-5.33323e-06,1.02849e-09,-7.13893e-14,42030.6,12.4155], Tmin=(829.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(348.31,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(Cds_P) + radical(C=CJO)"""),
)

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

species(
    label = 'C=COC=[C]O(16335)',
    structure = SMILES('C=COC=[C]O'),
    E0 = (0.765339,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1685,370,3615,1277.5,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.02039,'amu*angstrom^2'), symmetry=1, barrier=(23.4608,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.02039,'amu*angstrom^2'), symmetry=1, barrier=(23.4607,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.02,'amu*angstrom^2'), symmetry=1, barrier=(23.4517,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.0813,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.18401,0.0471843,-7.66589e-06,-4.19226e-08,2.50632e-11,207.304,24.1366], Tmin=(100,'K'), Tmax=(903.102,'K')), NASAPolynomial(coeffs=[20.7652,0.000561563,3.15789e-06,-7.38443e-10,4.99131e-14,-4964.98,-77.3908], Tmin=(903.102,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(0.765339,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO)"""),
)

species(
    label = 'CC[CH]OC=C[O](3309)',
    structure = SMILES('CC[CH]OC=C[O]'),
    E0 = (-82.6899,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.16278,0.0714675,-2.20208e-05,-4.55029e-08,2.92528e-11,-9776.73,26.6136], Tmin=(100,'K'), Tmax=(919.182,'K')), NASAPolynomial(coeffs=[27.4722,0.00396759,2.03463e-06,-5.05346e-10,3.06058e-14,-17085.8,-116.504], Tmin=(919.182,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-82.6899,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(C=COJ)"""),
)

species(
    label = 'C[CH]COC=[C]O(3311)',
    structure = SMILES('C[CH]COC=[C]O'),
    E0 = (21.5664,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.189656,0.0656753,-1.71107e-05,-4.46754e-08,2.78876e-11,2747.94,30.0902], Tmin=(100,'K'), Tmax=(914.203,'K')), NASAPolynomial(coeffs=[24.7204,0.00646719,1.07669e-06,-3.58087e-10,2.24932e-14,-3748.28,-97.0546], Tmin=(914.203,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(21.5664,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(CCJCO)"""),
)

species(
    label = 'CC[CH]O[C]=CO(16336)',
    structure = SMILES('CC[CH]O[C]=CO'),
    E0 = (15.5917,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.61963,0.0947929,-0.000102563,5.14014e-08,-9.41799e-12,2102.36,33.5745], Tmin=(100,'K'), Tmax=(1583.35,'K')), NASAPolynomial(coeffs=[26.6274,0.00368009,2.46622e-06,-7.00013e-10,5.24992e-14,-4366.61,-107.863], Tmin=(1583.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(15.5917,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(C=CJO)"""),
)

species(
    label = 'CCCO[C]=[C]O(16337)',
    structure = SMILES('CCCO[C]=[C]O'),
    E0 = (61.4085,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1670,1700,300,440,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.503618,0.0808755,-8.08644e-05,3.95991e-08,-7.32194e-12,7563.42,33.2185], Tmin=(100,'K'), Tmax=(1494.4,'K')), NASAPolynomial(coeffs=[21.5176,0.012263,-2.2893e-06,2.16194e-10,-9.20357e-15,2061.4,-78.2551], Tmin=(1494.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(61.4085,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(C=CJO)"""),
)

species(
    label = '[CH2]CCOC=[C]O(16338)',
    structure = SMILES('[CH2]CCOC=[C]O'),
    E0 = (26.9107,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3010,987.5,1337.5,450,1655,1685,370,3615,1277.5,1000,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0419843,0.0715116,-3.58179e-05,-2.33723e-08,1.97672e-11,3393.59,29.9101], Tmin=(100,'K'), Tmax=(916.233,'K')), NASAPolynomial(coeffs=[23.9255,0.00850973,-2.33995e-07,-1.06705e-10,6.17929e-15,-2715.1,-92.6769], Tmin=(916.233,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(26.9107,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(RCCJ)"""),
)

species(
    label = 'C[CH][CH]OC=CO(3315)',
    structure = SMILES('C[CH][CH]OC=CO'),
    E0 = (-24.2504,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3050,390,425,1340,1360,335,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.38985,0.073318,-1.69778e-05,-6.12654e-08,3.80318e-11,-2736.75,28.5165], Tmin=(100,'K'), Tmax=(903.819,'K')), NASAPolynomial(coeffs=[31.4041,-0.00420736,6.82348e-06,-1.47435e-09,9.87981e-14,-11064.7,-135.932], Tmin=(903.819,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-24.2504,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(CCJCO)"""),
)

species(
    label = 'CCCOC=[C][O](3314)',
    structure = SMILES('CCCOC=[C][O]'),
    E0 = (-36.8731,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.409201,0.0639061,-2.23908e-05,-2.87006e-08,1.90741e-11,-4291.71,28.2147], Tmin=(100,'K'), Tmax=(940.013,'K')), NASAPolynomial(coeffs=[20.8585,0.0145236,-3.644e-06,5.94852e-10,-4.43682e-14,-9798.96,-78.0203], Tmin=(940.013,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-36.8731,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(C=COJ)"""),
)

species(
    label = '[CH2]C[CH]OC=CO(16339)',
    structure = SMILES('[CH2]C[CH]OC=CO'),
    E0 = (-18.9061,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.40939,0.100761,-0.000109444,5.37892e-08,-9.51341e-12,-2008.32,35.0877], Tmin=(100,'K'), Tmax=(1684.53,'K')), NASAPolynomial(coeffs=[28.44,-4.61652e-05,4.85551e-06,-1.15567e-09,8.19656e-14,-8492.32,-118.227], Tmin=(1684.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-18.9061,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(RCCJ)"""),
)

species(
    label = 'CC[CH][O](563)',
    structure = SMILES('CC[CH][O]'),
    E0 = (133.127,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,298.357,1774.23],'cm^-1')),
        HinderedRotor(inertia=(0.129074,'amu*angstrom^2'), symmetry=1, barrier=(8.14273,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00364816,'amu*angstrom^2'), symmetry=1, barrier=(8.14268,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0791,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.1585,0.0245341,-8.42945e-06,1.83944e-10,2.32791e-13,16036.2,14.3859], Tmin=(100,'K'), Tmax=(2077.96,'K')), NASAPolynomial(coeffs=[11.8474,0.0146996,-6.30487e-06,1.09829e-09,-6.9226e-14,10937.4,-37.4679], Tmin=(2077.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(133.127,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCOJ) + radical(CCsJOH)"""),
)

species(
    label = 'CC=COC=CO(3319)',
    structure = SMILES('CC=COC=CO'),
    E0 = (-275.004,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.305526,0.0612812,-2.43407e-06,-6.06619e-08,3.37337e-11,-32923.7,25.9662], Tmin=(100,'K'), Tmax=(914.611,'K')), NASAPolynomial(coeffs=[24.9886,0.00610692,1.49959e-06,-4.39007e-10,2.72438e-14,-39646.2,-102.98], Tmin=(914.611,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-275.004,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH)"""),
)

species(
    label = 'CCCOC=C=O(3320)',
    structure = SMILES('CCCOC=C=O'),
    E0 = (-236.604,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.443552,0.0663786,-3.74787e-05,-7.3361e-09,1.0026e-11,-28318.1,24.3564], Tmin=(100,'K'), Tmax=(958.356,'K')), NASAPolynomial(coeffs=[18.6461,0.0182864,-5.84597e-06,1.01672e-09,-7.21746e-14,-33087.4,-69.3664], Tmin=(958.356,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-236.604,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)OsH)"""),
)

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

species(
    label = 'C[CH]OC=[C]O(16340)',
    structure = SMILES('C[CH]OC=[C]O'),
    E0 = (39.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,1685,370,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.930688,'amu*angstrom^2'), symmetry=1, barrier=(21.3983,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.930196,'amu*angstrom^2'), symmetry=1, barrier=(21.387,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.930788,'amu*angstrom^2'), symmetry=1, barrier=(21.4007,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.928791,'amu*angstrom^2'), symmetry=1, barrier=(21.3547,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.03625,0.0807051,-9.09629e-05,4.60483e-08,-8.36492e-12,4942.64,29.2389], Tmin=(100,'K'), Tmax=(1639.69,'K')), NASAPolynomial(coeffs=[23.7349,-0.00183873,4.77975e-06,-1.10437e-09,7.84796e-14,-207.879,-93.4518], Tmin=(1639.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(39.372,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(CCsJOC(O))"""),
)

species(
    label = '[CH2]C(C)OC=[C]O(3333)',
    structure = SMILES('[CH2]C(C)OC=[C]O'),
    E0 = (19.5315,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,1685,370,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.45938,0.0943405,-0.000102904,5.2401e-08,-9.79829e-12,2567.76,32.9263], Tmin=(100,'K'), Tmax=(1539.02,'K')), NASAPolynomial(coeffs=[26.0774,0.00477344,1.93301e-06,-6.10422e-10,4.72452e-14,-3776.77,-104.871], Tmin=(1539.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(19.5315,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CJC(C)OC) + radical(C=CJO)"""),
)

species(
    label = 'CCC1OC=C1O(3476)',
    structure = SMILES('CCC1OC=C1O'),
    E0 = (-275.836,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,3150,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.598555,0.0431727,6.58694e-05,-1.4138e-07,6.43837e-11,-33023.5,22.2884], Tmin=(100,'K'), Tmax=(921.123,'K')), NASAPolynomial(coeffs=[29.93,-0.00209382,5.87769e-06,-1.19082e-09,7.09603e-14,-41910.3,-135.717], Tmin=(921.123,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-275.836,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclobutene)"""),
)

species(
    label = '[CH]CC(144)',
    structure = SMILES('[CH]CC'),
    E0 = (328.221,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,328.86,330.153,2894.73],'cm^-1')),
        HinderedRotor(inertia=(0.00155435,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00154734,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.00371,0.0161454,1.44268e-05,-2.62511e-08,1.01943e-11,39516.8,12.6846], Tmin=(100,'K'), Tmax=(1003.27,'K')), NASAPolynomial(coeffs=[6.63826,0.0156478,-5.75067e-06,1.05874e-09,-7.51289e-14,38083.3,-8.37163], Tmin=(1003.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(328.221,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet)"""),
)

species(
    label = '[O]C=[C]O(7867)',
    structure = SMILES('[O]C=[C]O'),
    E0 = (79.4349,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3615,1277.5,1000,3010,987.5,1337.5,450,1655,472.648],'cm^-1')),
        HinderedRotor(inertia=(0.000754551,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.49143,0.00601759,2.14158e-05,-2.72001e-08,9.0609e-12,9576.42,16.4916], Tmin=(100,'K'), Tmax=(1104.62,'K')), NASAPolynomial(coeffs=[6.08617,0.0113044,-5.70157e-06,1.19907e-09,-8.97995e-14,8107.39,-0.339445], Tmin=(1104.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(79.4349,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=CJO) + radical(C=COJ)"""),
)

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

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

transitionState(
    label = 'TS1',
    E0 = (15.5917,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (199.822,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (183.268,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (265.932,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (179.866,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (165.53,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (178.371,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (130.35,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (249.649,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (226.928,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (144.063,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (164.961,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (42.4739,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (177.513,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (481.437,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (23.9597,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (23.9597,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (459.234,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (195.573,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (23.4995,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (407.656,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CC[CH]OC=[C]O(16326)'],
    products = ['C2H5CHO(70)', 'HCCOH(50)'],
    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 = ['H(3)', 'CC[CH]OC=C=O(11033)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.185e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_Cdd;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'CC=COC=[C]O(16333)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(3.72e+08,'cm^3/(mol*s)'), n=1.477, Ea=(6.73624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2825 used for Cds-CsH_Cds-OsH;HJ
Exact match found for rate rule [Cds-CsH_Cds-OsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'CC[CH]OC#CO(16334)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(4278.27,'m^3/(mol*s)'), n=1.383, Ea=(15.1097,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_Ct;HJ] for rate rule [Ct-O_Ct;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C2H5CHO(70)', '[CH]=[C]O(172)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH3(17)', 'C=COC=[C]O(16335)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(41670,'cm^3/(mol*s)'), n=2.299, Ea=(28.5767,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2827 used for Cds-HH_Cds-OsH;CsJ-HHH
Exact match found for rate rule [Cds-HH_Cds-OsH;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CC[CH]OC=[C]O(16326)'],
    products = ['CC[CH]OC=C[O](3309)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(4.96519e+09,'s^-1'), n=1.05826, Ea=(162.779,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_Cd;XH_out] for rate rule [R2H_S;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C[CH]COC=[C]O(3311)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(5.4e-20,'s^-1'), n=9.13, Ea=(108.784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 341 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['CC[CH]O[C]=CO(16336)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.231e+11,'s^-1'), n=0.765, Ea=(234.057,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['CCCO[C]=[C]O(16337)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(4.53164e+09,'s^-1'), n=1.09, Ea=(165.519,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_O;Y_rad_out;Cs_H_out_H/(NonDeC/Cs)] for rate rule [R3H_SS_O;Cd_rad_out;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]CCOC=[C]O(16338)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(8.3e-15,'s^-1'), n=8.11, Ea=(117.152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 339 used for R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/NonDeO
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['CC[CH]OC=[C]O(16326)'],
    products = ['C[CH][CH]OC=CO(3315)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.182e+10,'s^-1'), n=0.86, Ea=(149.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC] for rate rule [R5HJ_3;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['CC[CH]OC=[C]O(16326)'],
    products = ['CCCOC=[C][O](3314)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(0.0378492,'s^-1'), n=3.26, Ea=(26.8822,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_H/NonDeC;XH_out] for rate rule [R5HJ_3;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['CC[CH]OC=[C]O(16326)'],
    products = ['[CH2]C[CH]OC=CO(16339)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(7.74e+09,'s^-1'), n=1.08, Ea=(161.921,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleNd;Cs_H_out_2H] for rate rule [R6HJ_3;Cd_rad_out_singleNd;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]=[C]O(172)', 'CC[CH][O](563)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(7.46075e+06,'m^3/(mol*s)'), n=0.027223, 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 -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction16',
    reactants = ['CC[CH]OC=[C]O(16326)'],
    products = ['CC=COC=CO(3319)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction17',
    reactants = ['CC[CH]OC=[C]O(16326)'],
    products = ['CCCOC=C=O(3320)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(3.21e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CH2(S)(23)', 'C[CH]OC=[C]O(16340)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(215646,'m^3/(mol*s)'), n=0.444, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2]C(C)OC=[C]O(3333)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(8.62395e+08,'s^-1'), n=1.1925, Ea=(176.042,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CsJ-HH;CH3] + [cCs(-HR!H)CJ;CsJ;CH3] for rate rule [cCs(-HR!H)CJ;CsJ-HH;CH3]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction20',
    reactants = ['CC[CH]OC=[C]O(16326)'],
    products = ['CCC1OC=C1O(3476)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=-0.1525, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_1H;Ypri_rad_out] + [R4;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSD;C_rad_out_H/NonDeC;CdsinglepriND_rad_out]
Euclidian distance = 3.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH]CC(144)', '[O]C=[C]O(7867)'],
    products = ['CC[CH]OC=[C]O(16326)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Birad] for rate rule [O_rad/OneDe;Birad]
Euclidian distance = 1.0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

network(
    label = '3036',
    isomers = [
        'CC[CH]OC=[C]O(16326)',
    ],
    reactants = [
        ('C2H5CHO(70)', 'HCCOH(50)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3036',
    Tmin = (300,'K'),
    Tmax = (2000,'K'),
    Tcount = 8,
    Tlist = ([302.47,323.145,369.86,455.987,609.649,885.262,1353.64,1896.74],'K'),
    Pmin = (0.01,'bar'),
    Pmax = (100,'bar'),
    Pcount = 5,
    Plist = ([0.0125282,0.0667467,1,14.982,79.8202],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)

