species(
    label = '[CH2]CC(=C)[O](657)',
    structure = SMILES('[CH2]CC(=C)[O]'),
    E0 = (111.971,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,350,440,435,1725,3000,3100,440,815,1455,1000,460.671,4000],'cm^-1')),
        HinderedRotor(inertia=(0.76417,'amu*angstrom^2'), symmetry=1, barrier=(17.5698,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0401869,'amu*angstrom^2'), symmetry=1, barrier=(17.5756,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.04468,0.0358736,-1.01196e-05,-1.39957e-08,8.5474e-12,13543.8,20.4407], Tmin=(100,'K'), Tmax=(962.158,'K')), NASAPolynomial(coeffs=[10.886,0.0159779,-5.38743e-06,9.38106e-10,-6.51373e-14,11062,-25.9279], Tmin=(962.158,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(111.971,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(RCCJ)"""),
)

species(
    label = 'CH2CO(27)',
    structure = SMILES('C=C=O'),
    E0 = (-60.8183,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2120,512.5,787.5],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-60.8183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CH2CO""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C2H4(29)',
    structure = SMILES('C=C'),
    E0 = (42.0619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2334.71,'J/mol'), sigma=(3.971,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.9592,-0.00757051,5.7099e-05,-6.91588e-08,2.69884e-11,5089.78,4.0973], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.99183,0.0104834,-3.71721e-06,5.94628e-10,-3.5363e-14,4268.66,-0.269082], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(42.0619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(133.032,'J/(mol*K)'), label="""C2H4""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH2]C1([O])CC1(1751)',
    structure = SMILES('[CH2]C1([O])CC1'),
    E0 = (268.77,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.91957,0.0355117,6.72251e-07,-2.97392e-08,1.49025e-11,32409.8,16.6502], Tmin=(100,'K'), Tmax=(960.501,'K')), NASAPolynomial(coeffs=[13.0426,0.0140292,-4.56971e-06,8.23216e-10,-6.01143e-14,29127.3,-42.5282], Tmin=(960.501,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(268.77,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(CC(C)2OJ) + radical(CJC(C)2O)"""),
)

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,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,25472.7,-0.459785], Tmin=(4383.16,'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 = 'C=CC(=C)[O](1752)',
    structure = SMILES('C=CC(=C)[O]'),
    E0 = (17.8331,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,3010,987.5,1337.5,450,1655,350,440,435,1725,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.914248,'amu*angstrom^2'), symmetry=1, barrier=(21.0204,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (69.0819,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.98672,0.0359121,-9.0935e-06,-2.04262e-08,1.25951e-11,2225.07,15.9657], Tmin=(100,'K'), Tmax=(920.916,'K')), NASAPolynomial(coeffs=[13.0166,0.0098343,-2.17561e-06,3.0684e-10,-2.11606e-14,-732.165,-41.3646], Tmin=(920.916,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(17.8331,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2][C]=O(266)',
    structure = SMILES('[CH2][C]=O'),
    E0 = (160.185,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,539.612,539.669],'cm^-1')),
        HinderedRotor(inertia=(0.000578908,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.39563,0.0101365,2.30741e-06,-8.97566e-09,3.68242e-12,19290.3,10.0703], Tmin=(100,'K'), Tmax=(1068.9,'K')), NASAPolynomial(coeffs=[6.35055,0.00638951,-2.69368e-06,5.4221e-10,-4.02476e-14,18240.9,-6.33602], Tmin=(1068.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.185,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(CJC=O) + radical(CsCJ=O)"""),
)

species(
    label = 'C2H4(T)(79)',
    structure = SMILES('[CH2][CH2]'),
    E0 = (318.146,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,180,1436.16,1437.36,2688.4,2689.63],'cm^-1')),
        HinderedRotor(inertia=(0.0257474,'amu*angstrom^2'), symmetry=1, barrier=(17.2422,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.40737,0.0100311,6.40983e-06,-1.41299e-08,5.92706e-12,38288.2,6.11699], Tmin=(100,'K'), Tmax=(954.25,'K')), NASAPolynomial(coeffs=[5.52245,0.0085618,-2.90747e-06,5.02363e-10,-3.4458e-14,37547.8,-5.75253], Tmin=(954.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.146,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""C2H4(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C=C([O])[CH]C(1753)',
    structure = SMILES('[CH2]C([O])=CC'),
    E0 = (52.261,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.96216,0.0395244,-2.15038e-05,-2.39323e-09,4.75103e-12,6363.74,18.5337], Tmin=(100,'K'), Tmax=(938.596,'K')), NASAPolynomial(coeffs=[10.4571,0.016349,-5.28594e-06,8.75315e-10,-5.83604e-14,4195.24,-24.9681], Tmin=(938.596,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(52.261,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2][CH]C(=C)O(1754)',
    structure = SMILES('[CH2]C=C([CH2])O'),
    E0 = (65.9554,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.61322,0.0407651,-4.39924e-06,-3.45731e-08,1.97433e-11,8029.48,18.5671], Tmin=(100,'K'), Tmax=(911.965,'K')), NASAPolynomial(coeffs=[16.4035,0.00708242,-2.98272e-07,-6.93808e-11,4.21826e-15,4034.87,-58.5352], Tmin=(911.965,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(65.9554,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH]=C(O)C[CH2](1755)',
    structure = SMILES('[CH]=C(O)C[CH2]'),
    E0 = (221.262,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,3120,650,792.5,1650,350,440,435,1725],'cm^-1')),
        HinderedRotor(inertia=(0.115269,'amu*angstrom^2'), symmetry=1, barrier=(13.8758,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.115779,'amu*angstrom^2'), symmetry=1, barrier=(13.8755,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.115713,'amu*angstrom^2'), symmetry=1, barrier=(13.8693,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.62098,0.0431672,-1.8486e-05,-1.48299e-08,1.12079e-11,26705.8,20.8642], Tmin=(100,'K'), Tmax=(932.663,'K')), NASAPolynomial(coeffs=[14.7958,0.00990297,-2.3642e-06,3.63334e-10,-2.61404e-14,23237.4,-47.1973], Tmin=(932.663,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(221.262,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(RCCJ) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C([O])CC(1756)',
    structure = SMILES('[CH]=C([O])CC'),
    E0 = (153.821,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,317.109],'cm^-1')),
        HinderedRotor(inertia=(0.115885,'amu*angstrom^2'), symmetry=1, barrier=(8.26392,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.115435,'amu*angstrom^2'), symmetry=1, barrier=(8.26394,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.93215,0.0386808,-1.63883e-05,-8.78561e-09,7.03484e-12,18580.9,19.4612], Tmin=(100,'K'), Tmax=(957.739,'K')), NASAPolynomial(coeffs=[11.3527,0.0154054,-5.10246e-06,8.77415e-10,-6.05055e-14,16039.5,-29.4282], Tmin=(957.739,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(153.821,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]C[C]1CO1(1757)',
    structure = SMILES('[CH2]C[C]1CO1'),
    E0 = (258.14,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.84379,0.0410263,-3.41592e-05,1.76358e-08,-3.61242e-12,31130.2,19.6341], Tmin=(100,'K'), Tmax=(1408.15,'K')), NASAPolynomial(coeffs=[7.37286,0.019219,-4.43007e-06,4.83961e-10,-2.10267e-14,30178,-6.78503], Tmin=(1408.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(258.14,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(C2CsJO) + radical(RCCJ)"""),
)

species(
    label = '[O][C]1CCC1(1758)',
    structure = SMILES('[O][C]1CCC1'),
    E0 = (248.391,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.54007,0.0201297,3.63665e-05,-5.92536e-08,2.33427e-11,29937.8,16.0025], Tmin=(100,'K'), Tmax=(977.349,'K')), NASAPolynomial(coeffs=[10.1726,0.0185822,-6.82604e-06,1.29126e-09,-9.50311e-14,27027.9,-27.8998], Tmin=(977.349,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(248.391,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(257.749,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + ring(Cyclobutane) + radical(C2CsJOH) + radical(CC(C)OJ)"""),
)

species(
    label = 'C=CC(=C)O(1759)',
    structure = SMILES('C=CC(=C)O'),
    E0 = (-119.972,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.62501,0.0398218,-1.28237e-06,-3.80411e-08,2.09297e-11,-14332.2,15.7634], Tmin=(100,'K'), Tmax=(917.002,'K')), NASAPolynomial(coeffs=[16.7448,0.00649273,-1.29018e-07,-8.27154e-11,4.09259e-15,-18476.8,-63.3499], Tmin=(917.002,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.972,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C1CCO1(1760)',
    structure = SMILES('C=C1CCO1'),
    E0 = (-55.2374,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.46592,0.0135493,7.59618e-05,-1.20381e-07,5.15059e-11,-6569.31,11.1173], Tmin=(100,'K'), Tmax=(900.036,'K')), NASAPolynomial(coeffs=[16.5771,0.0040265,3.18472e-06,-8.11732e-10,5.47348e-14,-11263.8,-67.443], Tmin=(900.036,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-55.2374,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(257.749,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(2methyleneoxetane)"""),
)

species(
    label = 'CH2(T)(17)',
    structure = SMILES('[CH2]'),
    E0 = (381.08,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([971.045,2816.03,3444.23],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.71758,0.00127391,2.17347e-06,-3.48858e-09,1.65209e-12,45872.4,1.75298], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.14632,0.00303671,-9.96474e-07,1.50484e-10,-8.57336e-15,46041.3,4.72342], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(381.08,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(T)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH2]C(=C)[O](1688)',
    structure = SMILES('[CH2]C(=C)[O]'),
    E0 = (110.41,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,350,440,435,1725,3000,3100,440,815,1455,1000,1477.82],'cm^-1')),
        HinderedRotor(inertia=(0.530916,'amu*angstrom^2'), symmetry=1, barrier=(12.2068,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.69662,0.0242907,-7.63673e-06,-9.31846e-09,6.21034e-12,13330.3,14.3522], Tmin=(100,'K'), Tmax=(924.135,'K')), NASAPolynomial(coeffs=[8.66414,0.00984176,-2.65664e-06,4.14902e-10,-2.77496e-14,11741.3,-16.5962], Tmin=(924.135,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(110.41,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=C(C)OJ) + radical(C=C(O)CJ)"""),
)

species(
    label = 'O(4)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,29226.7,5.11107], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,29226.7,5.11085], Tmin=(4383.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH2]C[C]=C(1728)',
    structure = SMILES('[CH2]C[C]=C'),
    E0 = (426.648,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,2857.61],'cm^-1')),
        HinderedRotor(inertia=(0.288735,'amu*angstrom^2'), symmetry=1, barrier=(6.63859,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.842868,'amu*angstrom^2'), symmetry=1, barrier=(19.3792,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5849,0.0285817,-1.50813e-05,3.88347e-09,-3.99394e-13,51367,16.8487], Tmin=(100,'K'), Tmax=(2185.98,'K')), NASAPolynomial(coeffs=[10.4562,0.0141787,-5.1983e-06,8.69452e-10,-5.47007e-14,47925.7,-27.2817], Tmin=(2185.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(426.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_S) + radical(RCCJ)"""),
)

species(
    label = '[CH2][CH]C(C)=O(1761)',
    structure = SMILES('[CH2]C=C(C)[O]'),
    E0 = (44.8435,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.0061,0.0363869,-9.36123e-06,-1.55019e-08,9.19472e-12,5471.94,17.9669], Tmin=(100,'K'), Tmax=(961.446,'K')), NASAPolynomial(coeffs=[11.1234,0.0161685,-5.45325e-06,9.50941e-10,-6.61761e-14,2900.08,-29.9182], Tmin=(961.446,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(44.8435,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ) + radical(Allyl_P)"""),
)

species(
    label = '[CH2][C]1CCO1(1762)',
    structure = SMILES('[CH2][C]1CCO1'),
    E0 = (258.471,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.89458,0.0431546,-4.12773e-05,2.46834e-08,-5.80185e-12,31165.5,17.3098], Tmin=(100,'K'), Tmax=(1242.14,'K')), NASAPolynomial(coeffs=[6.90757,0.0199723,-4.78206e-06,5.33834e-10,-2.31324e-14,30463.1,-5.77611], Tmin=(1242.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(258.471,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(C2CsJOCs) + radical(CJC(C)OC)"""),
)

species(
    label = 'C=CC(C)=O(432)',
    structure = SMILES('C=CC(C)=O'),
    E0 = (-126.494,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.56497,0.0288349,-6.59625e-06,-4.30165e-09,1.71647e-12,-15159.9,16.5833], Tmin=(100,'K'), Tmax=(1456.22,'K')), NASAPolynomial(coeffs=[8.25971,0.0228095,-1.02958e-05,1.92716e-09,-1.31455e-13,-17838.2,-16.532], Tmin=(1456.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-126.494,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]CC[C]=O(659)',
    structure = SMILES('[CH2]CC[C]=O'),
    E0 = (138.104,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,1855,455,950,180],'cm^-1')),
        HinderedRotor(inertia=(0.0798826,'amu*angstrom^2'), symmetry=1, barrier=(1.83666,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0794792,'amu*angstrom^2'), symmetry=1, barrier=(1.82738,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0796921,'amu*angstrom^2'), symmetry=1, barrier=(1.83228,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3282.85,'J/mol'), sigma=(5.66921,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=512.77 K, Pc=40.88 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.28265,0.0404474,-3.73109e-05,2.2949e-08,-6.45062e-12,16669.5,20.4151], Tmin=(100,'K'), Tmax=(823.434,'K')), NASAPolynomial(coeffs=[5.17715,0.0263864,-1.16961e-05,2.21015e-09,-1.54e-13,16192.8,7.01318], Tmin=(823.434,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(138.104,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(RCCJ)"""),
)

species(
    label = 'O=C1CCC1(660)',
    structure = SMILES('O=C1CCC1'),
    E0 = (-115.929,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.05564,0.00890971,5.78937e-05,-7.39953e-08,2.67156e-11,-13898.6,14.1553], Tmin=(100,'K'), Tmax=(991.986,'K')), NASAPolynomial(coeffs=[7.1291,0.0227906,-8.92268e-06,1.7068e-09,-1.24566e-13,-16197.9,-12.9798], Tmin=(991.986,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-115.929,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(257.749,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsCs) + ring(Cyclobutanone)"""),
)

species(
    label = '[CH2]C[C]=O(1724)',
    structure = SMILES('[CH2]C[C]=O'),
    E0 = (167.212,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,1855,455,950],'cm^-1')),
        HinderedRotor(inertia=(0.182442,'amu*angstrom^2'), symmetry=1, barrier=(4.19471,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.180479,'amu*angstrom^2'), symmetry=1, barrier=(4.14956,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.63263,0.0331122,-4.6344e-05,4.02617e-08,-1.40732e-11,20157.3,15.987], Tmin=(100,'K'), Tmax=(833.284,'K')), NASAPolynomial(coeffs=[4.9125,0.0168158,-7.37388e-06,1.37542e-09,-9.40237e-14,19963.2,6.51879], Tmin=(833.284,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(167.212,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCCJ=O) + radical(CJCC=O)"""),
)

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,-1.43375e-09,2.58635e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.97591,0.0016414,-7.19719e-07,1.25377e-10,-7.91522e-15,-1025.85,5.53754], 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 = (111.971,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (268.946,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (239.667,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (223.705,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (300.667,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (225.776,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (269.081,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (413.391,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (198.129,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (478.331,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (343.187,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (248.391,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (175.371,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (120.255,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (491.49,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (669.653,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (229.03,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (259.095,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (175.371,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (383.704,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (120.255,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (548.292,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]CC(=C)[O](657)'],
    products = ['CH2CO(27)', 'C2H4(29)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['[CH2]CC(=C)[O](657)'],
    products = ['[CH2]C1([O])CC1(1751)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(3.24059e+09,'s^-1'), n=0.736667, Ea=(156.975,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_D;doublebond_intra_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C=CC(=C)[O](1752)'],
    products = ['[CH2]CC(=C)[O](657)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.62e+08,'cm^3/(mol*s)'), n=1.64, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2580 used for Cds-CdH_Cds-HH;HJ
Exact match found for rate rule [Cds-CdH_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['C2H4(29)', '[CH2][C]=O(266)'],
    products = ['[CH2]CC(=C)[O](657)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(0.00310016,'m^3/(mol*s)'), n=2.49247, Ea=(21.458,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-HH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['CH2CO(27)', 'C2H4(T)(79)'],
    products = ['[CH2]CC(=C)[O](657)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(7051.36,'m^3/(mol*s)'), n=1.07323, Ea=(43.3386,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cdd_Od;CJ] + [Ck_O;YJ] for rate rule [Ck_O;CJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2]CC(=C)[O](657)'],
    products = ['C=C([O])[CH]C(1753)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(1.72e+06,'s^-1'), n=1.99, Ea=(113.805,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 84 used for R2H_S;C_rad_out_2H;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]CC(=C)[O](657)'],
    products = ['[CH2][CH]C(=C)O(1754)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(2.39846e+08,'s^-1'), n=1.46351, Ea=(157.11,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;XH_out] + [R3H_SS_2Cd;Y_rad_out;XH_out] for rate rule [R3H_SS_2Cd;O_rad_out;XH_out]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]=C(O)C[CH2](1755)'],
    products = ['[CH2]CC(=C)[O](657)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH]=C([O])CC(1756)'],
    products = ['[CH2]CC(=C)[O](657)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(111300,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C2H4(T)(79)', '[CH2][C]=O(266)'],
    products = ['[CH2]CC(=C)[O](657)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.47003e+07,'m^3/(mol*s)'), n=0.0284742, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]CC(=C)[O](657)'],
    products = ['[CH2]C[C]1CO1(1757)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(3.473e+12,'s^-1'), n=0.247, Ea=(231.216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_secNd_2H;radadd_intra] for rate rule [R3_D;doublebond_intra_secNd_2H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]CC(=C)[O](657)'],
    products = ['[O][C]1CCC1(1758)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.37682e+08,'s^-1'), n=1.00167, Ea=(136.42,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_Cs_HH_D;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic
Ea raised from 134.4 to 136.4 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]CC(=C)[O](657)'],
    products = ['C=CC(=C)O(1759)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]CC(=C)[O](657)'],
    products = ['C=C1CCO1(1760)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_2H;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_2H;Opri_rad]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction15',
    reactants = ['CH2(T)(17)', '[CH2]C(=C)[O](1688)'],
    products = ['[CH2]CC(=C)[O](657)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(4.4725e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cd;Birad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction16',
    reactants = ['O(4)', '[CH2]C[C]=C(1728)'],
    products = ['[CH2]CC(=C)[O](657)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]CC(=C)[O](657)'],
    products = ['[CH2][CH]C(C)=O(1761)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(4.61991,'s^-1'), n=3.5644, Ea=(117.059,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS;C_rad_out_2H;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]CC(=C)[O](657)'],
    products = ['[CH2][C]1CCO1(1762)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(3.27074e+08,'s^-1'), n=0.924088, Ea=(147.124,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_cs2H] for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_cs2H]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2]CC(=C)[O](657)'],
    products = ['C=CC(C)=O(432)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]CC[C]=O(659)'],
    products = ['[CH2]CC(=C)[O](657)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(3.53e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HH)CJ;CJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH2]CC(=C)[O](657)'],
    products = ['O=C1CCC1(660)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 2 used for R4_SSS;C_rad_out_2H;Cpri_rad_out_2H
Exact match found for rate rule [R4_SSS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction22',
    reactants = ['CH2(T)(17)', '[CH2]C[C]=O(1724)'],
    products = ['[CH2]CC(=C)[O](657)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [CO_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

network(
    label = '446',
    isomers = [
        '[CH2]CC(=C)[O](657)',
    ],
    reactants = [
        ('CH2CO(27)', 'C2H4(29)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '446',
    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,
)

