species(
    label = '[CH2]C(C=C)C[C]=O(19798)',
    structure = SMILES('[CH2]C(C=C)C[C]=O'),
    E0 = (210.189,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,242.617,3303.35],'cm^-1')),
        HinderedRotor(inertia=(0.0028642,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.285378,'amu*angstrom^2'), symmetry=1, barrier=(11.9226,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.89184,'amu*angstrom^2'), symmetry=1, barrier=(79.0237,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.285411,'amu*angstrom^2'), symmetry=1, barrier=(11.9226,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.10296,0.0627311,-5.47256e-05,2.73666e-08,-5.73558e-12,25385.1,29.3539], Tmin=(100,'K'), Tmax=(1127.43,'K')), NASAPolynomial(coeffs=[10.1343,0.0306887,-1.20943e-05,2.15793e-09,-1.45717e-13,23348.6,-15.3005], Tmin=(1127.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(210.189,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCCJ=O) + radical(Isobutyl)"""),
)

species(
    label = 'CH2CO(28)',
    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: Klippenstein_Glarborg2016"""),
)

species(
    label = 'butadiene13(2459)',
    structure = SMILES('C=CC=C'),
    E0 = (96.4553,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2995,3025,975,1000,1300,1375,400,500,1630,1680,180],'cm^-1')),
        HinderedRotor(inertia=(1.30712,'amu*angstrom^2'), symmetry=1, barrier=(30.0532,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2968.28,'J/mol'), sigma=(5.18,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.80599,0.0102584,6.1726e-05,-9.01643e-08,3.59117e-11,11658.5,12.0621], Tmin=(100,'K'), Tmax=(946.047,'K')), NASAPolynomial(coeffs=[12.4694,0.0100554,-2.41207e-06,4.57077e-10,-3.93161e-14,8010.78,-43.6375], Tmin=(946.047,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(96.4553,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), label="""butadiene13""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C1CC1C[C]=O(20102)',
    structure = SMILES('[CH2]C1CC1C[C]=O'),
    E0 = (234.892,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.32986,0.0483347,-5.86664e-06,-2.7318e-08,1.44042e-11,28356.5,26.6096], Tmin=(100,'K'), Tmax=(960.348,'K')), NASAPolynomial(coeffs=[12.8299,0.0252592,-8.59784e-06,1.49429e-09,-1.03239e-13,25003,-34.3661], Tmin=(960.348,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(234.892,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + ring(Cyclopropane) + radical(Isobutyl) + radical(CCCJ=O)"""),
)

species(
    label = '[CH2]C1CC(=O)C1[CH2](20103)',
    structure = SMILES('[CH2]C1CC(=O)C1[CH2]'),
    E0 = (237.301,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.39305,0.0470868,-3.20836e-06,-2.69215e-08,1.31925e-11,28643.6,25.6327], Tmin=(100,'K'), Tmax=(989.216,'K')), NASAPolynomial(coeffs=[11.7968,0.0284314,-1.04226e-05,1.86676e-09,-1.29788e-13,25439.8,-30.2366], Tmin=(989.216,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(237.301,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(Cyclobutanone) + radical(Isobutyl) + radical(CJC(C)C=O)"""),
)

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 = 'C=CC(=C)C[C]=O(20104)',
    structure = SMILES('C=CC(=C)C[C]=O'),
    E0 = (117.029,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1855,455,950,3010,987.5,1337.5,450,1655,350,440,435,1725,230.899,233.295],'cm^-1')),
        HinderedRotor(inertia=(0.481352,'amu*angstrom^2'), symmetry=1, barrier=(18.5205,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.486799,'amu*angstrom^2'), symmetry=1, barrier=(18.5087,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.489094,'amu*angstrom^2'), symmetry=1, barrier=(18.4993,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1192,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.02338,0.0528589,-1.63238e-05,-1.81518e-08,1.05437e-11,14193.4,24.6016], Tmin=(100,'K'), Tmax=(1042.88,'K')), NASAPolynomial(coeffs=[16.2802,0.0210794,-9.07343e-06,1.7986e-09,-1.32532e-13,9557.16,-56.6155], Tmin=(1042.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(117.029,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CCCJ=O)"""),
)

species(
    label = '[CH2]C(C=C)C=C=O(20105)',
    structure = SMILES('[CH2]C(C=C)C=C=O'),
    E0 = (179.275,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2120,512.5,787.5,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.581736,'amu*angstrom^2'), symmetry=1, barrier=(13.3753,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.58235,'amu*angstrom^2'), symmetry=1, barrier=(13.3894,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.581773,'amu*angstrom^2'), symmetry=1, barrier=(13.3761,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1192,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.898525,0.070885,-7.87952e-05,4.90709e-08,-1.25481e-11,21671.2,25.0676], Tmin=(100,'K'), Tmax=(942.27,'K')), NASAPolynomial(coeffs=[10.6572,0.0294571,-1.28436e-05,2.40748e-09,-1.67055e-13,19832.3,-21.4316], Tmin=(942.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(179.275,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCd(CCO)H) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + radical(CJC(C)C=C=O)"""),
)

species(
    label = 'C=[C][O](173)',
    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: Klippenstein_Glarborg2016 + radical(CsCJ=O) + radical(CJC=O)"""),
)

species(
    label = 'C2H3(30)',
    structure = SMILES('[CH]=C'),
    E0 = (286.361,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,677.08,1086.68,3788.01],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (27.0452,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1737.73,'J/mol'), sigma=(4.1,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.36378,0.000265766,2.79621e-05,-3.72987e-08,1.5159e-11,34475,7.9151], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.15027,0.00754021,-2.62998e-06,4.15974e-10,-2.45408e-14,33856.6,1.72812], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(286.361,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""C2H3""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C=CC[C]=O(2390)',
    structure = SMILES('C=CC[C]=O'),
    E0 = (66.8219,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1855,455,950,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,458.926],'cm^-1')),
        HinderedRotor(inertia=(0.0997865,'amu*angstrom^2'), symmetry=1, barrier=(14.9157,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.099798,'amu*angstrom^2'), symmetry=1, barrier=(14.9167,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (69.0819,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3285.42,'J/mol'), sigma=(5.46087,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=513.18 K, Pc=45.78 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.51804,0.0238835,1.19491e-05,-2.85418e-08,1.09388e-11,8097.53,17.8098], Tmin=(100,'K'), Tmax=(1083.61,'K')), NASAPolynomial(coeffs=[9.78041,0.0178579,-8.47799e-06,1.72441e-09,-1.27255e-13,5303.46,-23.4402], Tmin=(1083.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(66.8219,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCCJ=O)"""),
)

species(
    label = '[CH2][CH]C=C(2458)',
    structure = SMILES('[CH2]C=C[CH2]'),
    E0 = (274.714,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100],'cm^-1')),
        HinderedRotor(inertia=(0.210311,'amu*angstrom^2'), symmetry=1, barrier=(25.2351,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.779031,'amu*angstrom^2'), symmetry=1, barrier=(93.4717,'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=[2.56318,0.0223429,1.87067e-05,-3.93099e-08,1.63982e-11,33100.5,13.4097], Tmin=(100,'K'), Tmax=(974.264,'K')), NASAPolynomial(coeffs=[9.82995,0.0151966,-5.22272e-06,9.67656e-10,-7.0786e-14,30607.7,-26.985], Tmin=(974.264,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(274.714,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = 'C=C[C](C)C[C]=O(20106)',
    structure = SMILES('C=C[C](C)C[C]=O'),
    E0 = (137.088,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,1855,455,950,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,360,370,350,2750,2850,1437.5,1250,1305,750,350,778.117,2623.16],'cm^-1')),
        HinderedRotor(inertia=(0.534403,'amu*angstrom^2'), symmetry=1, barrier=(12.287,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.53984,'amu*angstrom^2'), symmetry=1, barrier=(12.412,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0642996,'amu*angstrom^2'), symmetry=1, barrier=(2.58822,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.49647,'amu*angstrom^2'), symmetry=1, barrier=(80.3908,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.31246,0.0562455,-3.87501e-05,1.43709e-08,-2.24778e-12,16586.7,25.0716], Tmin=(100,'K'), Tmax=(1449.24,'K')), NASAPolynomial(coeffs=[10.5775,0.0306736,-1.22827e-05,2.19568e-09,-1.47508e-13,13901.2,-23.0644], Tmin=(1449.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(137.088,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(Allyl_T) + radical(CCCJ=O)"""),
)

species(
    label = '[CH2]C([CH]C=O)C=C(20107)',
    structure = SMILES('[CH2]C(C=C)C=C[O]'),
    E0 = (192.932,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.709473,0.062746,-3.50882e-05,-4.85772e-09,8.3126e-12,23331.6,27.2715], Tmin=(100,'K'), Tmax=(947.634,'K')), NASAPolynomial(coeffs=[15.8745,0.0218792,-7.03748e-06,1.18261e-09,-8.05472e-14,19418.2,-50.5587], Tmin=(947.634,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.932,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(C=COJ)"""),
)

species(
    label = 'C=CC(C)[CH][C]=O(20108)',
    structure = SMILES('C=CC(C)[CH][C]=O'),
    E0 = (172.636,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.04789,0.0570797,-3.32893e-05,3.75577e-09,2.48006e-12,20876.4,27.5296], Tmin=(100,'K'), Tmax=(1044.1,'K')), NASAPolynomial(coeffs=[12.5453,0.0270081,-1.01651e-05,1.81075e-09,-1.23878e-13,17713.8,-32.0827], Tmin=(1044.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(172.636,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCCJ=O) + radical(CCJCHO)"""),
)

species(
    label = 'C=[C]C(C)C[C]=O(20109)',
    structure = SMILES('C=[C]C(C)C[C]=O'),
    E0 = (242.949,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,260.844,262.522],'cm^-1')),
        HinderedRotor(inertia=(0.00245032,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.174152,'amu*angstrom^2'), symmetry=1, barrier=(8.38494,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.172793,'amu*angstrom^2'), symmetry=1, barrier=(8.3813,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.170923,'amu*angstrom^2'), symmetry=1, barrier=(8.37933,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.27871,0.0628603,-5.68106e-05,3.03767e-08,-7.03827e-12,29315.5,27.4237], Tmin=(100,'K'), Tmax=(1004.67,'K')), NASAPolynomial(coeffs=[8.24349,0.0351311,-1.54108e-05,2.90554e-09,-2.02505e-13,27916,-6.20987], Tmin=(1004.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(242.949,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(CCCJ=O)"""),
)

species(
    label = '[CH2][C](C=C)CC=O(20110)',
    structure = SMILES('[CH2]C=C([CH2])CC=O'),
    E0 = (134.779,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.05421,0.0519948,-8.41561e-06,-2.27382e-08,1.07434e-11,16327,25.3719], Tmin=(100,'K'), Tmax=(1094.97,'K')), NASAPolynomial(coeffs=[14.9769,0.0281976,-1.28902e-05,2.55859e-09,-1.86008e-13,11655.6,-50.4688], Tmin=(1094.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(134.779,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C([C]=C)CC=O(20111)',
    structure = SMILES('[CH2]C([C]=C)CC=O'),
    E0 = (288.071,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,2082.76,2083.2],'cm^-1')),
        HinderedRotor(inertia=(0.287974,'amu*angstrom^2'), symmetry=1, barrier=(11.864,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.287656,'amu*angstrom^2'), symmetry=1, barrier=(11.8585,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.286769,'amu*angstrom^2'), symmetry=1, barrier=(11.8639,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.68856,'amu*angstrom^2'), symmetry=1, barrier=(69.0832,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.28387,0.0625788,-5.77003e-05,3.29769e-08,-8.24912e-12,34742.3,28.3688], Tmin=(100,'K'), Tmax=(934.827,'K')), NASAPolynomial(coeffs=[7.43232,0.0362701,-1.54857e-05,2.87148e-09,-1.97992e-13,33592.7,-0.879574], Tmin=(934.827,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(288.071,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=CC(C)C[C]=O(20112)',
    structure = SMILES('[CH]=CC(C)C[C]=O'),
    E0 = (252.203,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,340.096],'cm^-1')),
        HinderedRotor(inertia=(0.112829,'amu*angstrom^2'), symmetry=1, barrier=(9.2608,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.112829,'amu*angstrom^2'), symmetry=1, barrier=(9.2608,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.112829,'amu*angstrom^2'), symmetry=1, barrier=(9.2608,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.112829,'amu*angstrom^2'), symmetry=1, barrier=(9.2608,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.14129,0.063032,-5.34795e-05,2.51757e-08,-4.98375e-12,30435.8,27.838], Tmin=(100,'K'), Tmax=(1179.37,'K')), NASAPolynomial(coeffs=[10.4522,0.0314521,-1.33134e-05,2.47045e-09,-1.70663e-13,28239.6,-18.6179], Tmin=(1179.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(252.203,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(CCCJ=O)"""),
)

species(
    label = '[CH]=CC([CH2])CC=O(20113)',
    structure = SMILES('[CH]=CC([CH2])CC=O'),
    E0 = (297.325,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.0909308,'amu*angstrom^2'), symmetry=1, barrier=(2.09068,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0909459,'amu*angstrom^2'), symmetry=1, barrier=(2.09103,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0909343,'amu*angstrom^2'), symmetry=1, barrier=(2.09076,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.979351,'amu*angstrom^2'), symmetry=1, barrier=(22.5172,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.18539,0.0622877,-5.27545e-05,2.57145e-08,-5.33703e-12,35860.9,28.6439], Tmin=(100,'K'), Tmax=(1124.08,'K')), NASAPolynomial(coeffs=[9.43552,0.0329301,-1.35793e-05,2.48071e-09,-1.69776e-13,34006.2,-12.1233], Tmin=(1124.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(297.325,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Cds_P)"""),
)

species(
    label = 'O=[C]CC1[CH]CC1(20114)',
    structure = SMILES('O=[C]CC1[CH]CC1'),
    E0 = (222.271,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.68647,0.0414225,2.59155e-06,-2.49461e-08,1.02383e-11,26824.2,26.8879], Tmin=(100,'K'), Tmax=(1082.31,'K')), NASAPolynomial(coeffs=[9.76228,0.0322402,-1.33215e-05,2.49645e-09,-1.75341e-13,23865.8,-18.3032], Tmin=(1082.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(222.271,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + ring(Cyclobutane) + radical(cyclobutane) + radical(CCCJ=O)"""),
)

species(
    label = '[CH2]C1[CH]CC(=O)C1(20115)',
    structure = SMILES('[CH2]C1[CH]CC(=O)C1'),
    E0 = (157.443,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.97401,0.0285376,5.20041e-05,-8.47711e-08,3.38891e-11,19023.4,24.5447], Tmin=(100,'K'), Tmax=(956.804,'K')), NASAPolynomial(coeffs=[11.7698,0.0276125,-9.29639e-06,1.6634e-09,-1.19222e-13,15316.7,-31.8562], Tmin=(956.804,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(157.443,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(Cyclopentanone) + radical(CCJCC=O) + radical(Isobutyl)"""),
)

species(
    label = 'C=CC(=C)CC=O(20116)',
    structure = SMILES('C=CC(=C)CC=O'),
    E0 = (-42.9318,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.08609,0.049988,-1.48059e-06,-3.236e-08,1.48417e-11,-5046.45,23.5593], Tmin=(100,'K'), Tmax=(1049.44,'K')), NASAPolynomial(coeffs=[15.7008,0.0255533,-1.1251e-05,2.24031e-09,-1.64889e-13,-9835.84,-55.8577], Tmin=(1049.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-42.9318,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsH) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=CC(C)C=C=O(20117)',
    structure = SMILES('C=CC(C)C=C=O'),
    E0 = (-31.8108,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.9074,0.0635453,-5.0945e-05,2.16043e-08,-3.75027e-12,-3711.03,24.6205], Tmin=(100,'K'), Tmax=(1355.76,'K')), NASAPolynomial(coeffs=[13.117,0.0275222,-1.10891e-05,2.00589e-09,-1.36338e-13,-7021.68,-37.9999], Tmin=(1355.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-31.8108,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCd(CCO)H) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C[CH]CC[C]=O(19797)',
    structure = SMILES('[CH2]C=CCC[C]=O'),
    E0 = (152.333,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.2004,0.0606472,-4.66902e-05,1.938e-08,-3.38165e-12,18422.7,27.3071], Tmin=(100,'K'), Tmax=(1317.42,'K')), NASAPolynomial(coeffs=[10.8801,0.0312573,-1.32271e-05,2.44636e-09,-1.68236e-13,15872.3,-22.0603], Tmin=(1317.42,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(152.333,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(Allyl_P)"""),
)

species(
    label = 'C=CC[CH]C[C]=O(20118)',
    structure = SMILES('C=CC[CH]C[C]=O'),
    E0 = (212.981,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,1855,455,950,3010,987.5,1337.5,450,1655,3025,407.5,1350,352.5,226.253,226.265,4000],'cm^-1')),
        HinderedRotor(inertia=(0.499289,'amu*angstrom^2'), symmetry=1, barrier=(18.1366,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.237777,'amu*angstrom^2'), symmetry=1, barrier=(8.63699,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0217316,'amu*angstrom^2'), symmetry=1, barrier=(18.1366,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00329311,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.32543,0.0579884,-4.30362e-05,1.72034e-08,-2.90317e-12,25712.4,29.5118], Tmin=(100,'K'), Tmax=(1350.99,'K')), NASAPolynomial(coeffs=[10.4471,0.0309814,-1.30507e-05,2.40682e-09,-1.65104e-13,23247.7,-17.2392], Tmin=(1350.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(212.981,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCCJ=O) + radical(CCJCC=O)"""),
)

species(
    label = '[CH2]C(C=C)C(=C)[O](19794)',
    structure = SMILES('[CH2]C(C=C)C(=C)[O]'),
    E0 = (183.509,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.648499,0.0693304,-6.62578e-05,3.47966e-08,-7.35885e-12,22195.4,27.7785], Tmin=(100,'K'), Tmax=(1145.92,'K')), NASAPolynomial(coeffs=[13.1664,0.0256346,-9.06e-06,1.52019e-09,-9.90664e-14,19326.5,-34.3182], Tmin=(1145.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(183.509,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=CC1CC(=O)C1(19802)',
    structure = SMILES('C=CC1CC(=O)C1'),
    E0 = (-43.6796,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.96263,0.0293314,4.61849e-05,-7.50754e-08,2.89959e-11,-5166.39,22.7963], Tmin=(100,'K'), Tmax=(993.451,'K')), NASAPolynomial(coeffs=[11.4249,0.0293413,-1.13696e-05,2.15982e-09,-1.57029e-13,-8927,-32.2563], Tmin=(993.451,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-43.6796,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutanone)"""),
)

species(
    label = 'CO(12)',
    structure = SMILES('[C-]#[O+]'),
    E0 = (-119.219,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2084.51],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(762.44,'J/mol'), sigma=(3.69,'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=[3.5971,-0.00102424,2.83336e-06,-1.75825e-09,3.42587e-13,-14343.2,3.45822], Tmin=(100,'K'), Tmax=(1669.93,'K')), NASAPolynomial(coeffs=[2.92796,0.00181931,-8.35308e-07,1.51269e-10,-9.88872e-15,-14292.7,6.51157], Tmin=(1669.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.219,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""CO""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH2]C([CH2])C=C(2950)',
    structure = SMILES('[CH2]C([CH2])C=C'),
    E0 = (361.891,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,3010,987.5,1337.5,450,1655,445.142],'cm^-1')),
        HinderedRotor(inertia=(0.0443051,'amu*angstrom^2'), symmetry=1, barrier=(6.21855,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0429448,'amu*angstrom^2'), symmetry=1, barrier=(6.01401,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0394571,'amu*angstrom^2'), symmetry=1, barrier=(69.5556,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.117,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.03658,0.0357957,3.13672e-06,-3.00425e-08,1.51079e-11,43603,21.9964], Tmin=(100,'K'), Tmax=(906.69,'K')), NASAPolynomial(coeffs=[9.64728,0.0219245,-6.51397e-06,1.02238e-09,-6.65481e-14,41412.9,-18.4418], Tmin=(906.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(361.891,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Isobutyl)"""),
)

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

species(
    label = 'C=C[CH]C[C]=O(20119)',
    structure = SMILES('[CH2]C=CC[C]=O'),
    E0 = (182.295,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1855,455,950,2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000,315.059],'cm^-1')),
        HinderedRotor(inertia=(0.00169838,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.312441,'amu*angstrom^2'), symmetry=1, barrier=(22.0073,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.312443,'amu*angstrom^2'), symmetry=1, barrier=(22.0073,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.84068,0.0373102,-1.18216e-06,-2.21776e-08,9.72894e-12,22011.4,22.3283], Tmin=(100,'K'), Tmax=(1088.78,'K')), NASAPolynomial(coeffs=[12.2928,0.0212541,-9.84398e-06,1.97424e-09,-1.44531e-13,18411.1,-35.0678], Tmin=(1088.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(182.295,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(Allyl_P) + radical(CCCJ=O)"""),
)

species(
    label = '[C]=O(361)',
    structure = SMILES('[C]=O'),
    E0 = (439.086,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3054.48],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.08916,0.00200416,-1.61661e-05,2.55058e-08,-1.16424e-11,52802.7,4.52505], Tmin=(100,'K'), Tmax=(856.11,'K')), NASAPolynomial(coeffs=[0.961625,0.00569045,-3.48044e-06,7.19202e-10,-5.08041e-14,53738.7,21.4663], Tmin=(856.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(439.086,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CdCdJ2_triplet)"""),
)

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 = (210.189,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (247.427,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (297.919,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (328.821,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (402.059,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (278.586,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (366.906,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (259.53,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (340.43,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (367.063,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (328.129,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (394.828,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (326.325,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (389.248,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (296.512,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (330.365,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (434.899,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (334.454,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (266.226,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (273.59,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (273.59,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (370.125,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (458.582,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (455.79,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (218.474,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (268.29,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (563.858,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (800.976,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C(C=C)C[C]=O(19798)'],
    products = ['CH2CO(28)', 'butadiene13(2459)'],
    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]C(C=C)C[C]=O(19798)'],
    products = ['[CH2]C1CC1C[C]=O(20102)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.32e+08,'s^-1'), n=0.97, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 335 used for R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H
Exact match found for rate rule [R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH2]C(C=C)C[C]=O(19798)'],
    products = ['[CH2]C1CC(=O)C1[CH2](20103)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.65009e+08,'s^-1'), n=1.00067, Ea=(87.7294,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_D;doublebond_intra_2H_pri;radadd_intra] for rate rule [R5_SS_D;doublebond_intra_2H_pri;radadd_intra_CO]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C=CC(=C)C[C]=O(20104)'],
    products = ['[CH2]C(C=C)C[C]=O(19798)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(4.88727,'m^3/(mol*s)'), n=1.9687, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 18 used for Cds-CdCs_Cds-HH;HJ
Exact match found for rate rule [Cds-CdCs_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from -8.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', '[CH2]C(C=C)C=C=O(20105)'],
    products = ['[CH2]C(C=C)C[C]=O(19798)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(3.82e-16,'cm^3/(molecule*s)'), n=1.61, Ea=(10.992,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Ck;HJ] for rate rule [Cds-CsH_Ck;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C=[C][O](173)', 'butadiene13(2459)'],
    products = ['[CH2]C(C=C)C[C]=O(19798)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.0136943,'m^3/(mol*s)'), n=2.49, Ea=(21.946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CdH_Cds-HH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C2H3(30)', 'C=CC[C]=O(2390)'],
    products = ['[CH2]C(C=C)C[C]=O(19798)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 432 used for Cds-CsH_Cds-HH;CdsJ-H
Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['CH2CO(28)', '[CH2][CH]C=C(2458)'],
    products = ['[CH2]C(C=C)C[C]=O(19798)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(0.568606,'m^3/(mol*s)'), n=1.93802, Ea=(45.6341,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Ck;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=C[C](C)C[C]=O(20106)'],
    products = ['[CH2]C(C=C)C[C]=O(19798)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2.307e+09,'s^-1'), n=1.31, Ea=(203.342,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 163 used for R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H
Exact match found for rate rule [R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]C(C=C)C[C]=O(19798)'],
    products = ['[CH2]C([CH]C=O)C=C(20107)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(791180,'s^-1'), n=2.19286, Ea=(156.873,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R2H_S;CO_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]C(C=C)C[C]=O(19798)'],
    products = ['C=CC(C)[CH][C]=O(20108)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(166690,'s^-1'), n=2.17519, Ea=(117.939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_2H;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C=[C]C(C)C[C]=O(20109)'],
    products = ['[CH2]C(C=C)C[C]=O(19798)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(2.304e+09,'s^-1'), n=1.24, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 204 used for R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H
Exact match found for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]C(C=C)C[C]=O(19798)'],
    products = ['[CH2][C](C=C)CC=O(20110)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(285601,'s^-1'), n=2.01653, Ea=(116.136,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;Y_rad_out;XH_out] for rate rule [R3H_SS_Cs;CO_rad_out;XH_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]C([C]=C)CC=O(20111)'],
    products = ['[CH2]C(C=C)C[C]=O(19798)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.286e+08,'s^-1'), n=1.323, Ea=(101.177,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSR;Cd_rad_out_Cd;XH_out] for rate rule [R4H_SSS;Cd_rad_out_Cd;CO_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]=CC(C)C[C]=O(20112)'],
    products = ['[CH2]C(C=C)C[C]=O(19798)'],
    transitionState = 'TS15',
    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 = 'reaction16',
    reactants = ['[CH]=CC([CH2])CC=O(20113)'],
    products = ['[CH2]C(C=C)C[C]=O(19798)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(136000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;Cd_rad_out_singleH;XH_out] for rate rule [R5H_DSSS;Cd_rad_out_singleH;CO_H_out]
Euclidian distance = 3.16227766017
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C=[C][O](173)', '[CH2][CH]C=C(2458)'],
    products = ['[CH2]C(C=C)C[C]=O(19798)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.49215e+07,'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
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]C(C=C)C[C]=O(19798)'],
    products = ['O=[C]CC1[CH]CC1(20114)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(2.01e+08,'s^-1'), n=1.02, Ea=(124.265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 18 used for R4_Cs_RR_D;doublebond_intra_pri_2H;radadd_intra_cs2H
Exact match found for rate rule [R4_Cs_RR_D;doublebond_intra_pri_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2]C(C=C)C[C]=O(19798)'],
    products = ['[CH2]C1[CH]CC(=O)C1(20115)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(2.07178e+07,'s^-1'), n=1.01592, Ea=(56.0365,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_D;doublebond_intra_pri_2H;radadd_intra] for rate rule [R5_SS_D;doublebond_intra_pri_2H;radadd_intra_CO]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]C(C=C)C[C]=O(19798)'],
    products = ['C=CC(=C)CC=O(20116)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH2]C(C=C)C[C]=O(19798)'],
    products = ['C=CC(C)C=C=O(20117)'],
    transitionState = 'TS21',
    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 = 'reaction22',
    reactants = ['[CH2]C(C=C)C[C]=O(19798)'],
    products = ['C=C[CH]CC[C]=O(19797)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction23',
    reactants = ['C=CC[CH]C[C]=O(20118)'],
    products = ['[CH2]C(C=C)C[C]=O(19798)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(3.53e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HH)CJ;CsJ;C] for rate rule [cCs(-HH)CJ;CsJ-CsH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH2]C(C=C)C[C]=O(19798)'],
    products = ['[CH2]C(C=C)C(=C)[O](19794)'],
    transitionState = 'TS24',
    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 = 'reaction25',
    reactants = ['[CH2]C(C=C)C[C]=O(19798)'],
    products = ['C=CC1CC(=O)C1(19802)'],
    transitionState = 'TS25',
    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 an average for rate rule [R4_SSS;C_rad_out_2H;Ypri_rad_out]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction26',
    reactants = ['CO(12)', '[CH2]C([CH2])C=C(2950)'],
    products = ['[CH2]C(C=C)C[C]=O(19798)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(2461.18,'m^3/(mol*s)'), n=1.0523, Ea=(25.6182,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [COm;C_rad/H2/Cs]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_COm"""),
)

reaction(
    label = 'reaction27',
    reactants = ['CH2(19)', 'C=C[CH]C[C]=O(20119)'],
    products = ['[CH2]C(C=C)C[C]=O(19798)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H/OneDeC;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction28',
    reactants = ['[C]=O(361)', '[CH2]C([CH2])C=C(2950)'],
    products = ['[CH2]C(C=C)C[C]=O(19798)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(2.13464e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '3588',
    isomers = [
        '[CH2]C(C=C)C[C]=O(19798)',
    ],
    reactants = [
        ('CH2CO(28)', 'butadiene13(2459)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3588',
    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,
)

