species(
    label = 'C=C([CH]C)C[O](24151)',
    structure = SMILES('[CH2]C(=CC)C[O]'),
    E0 = (155.112,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,350,440,435,1725,180,1015.72],'cm^-1')),
        HinderedRotor(inertia=(0.160412,'amu*angstrom^2'), symmetry=1, barrier=(3.68818,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160666,'amu*angstrom^2'), symmetry=1, barrier=(3.69403,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160864,'amu*angstrom^2'), symmetry=1, barrier=(3.69859,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.52369,0.0395386,1.72519e-05,-1.01149e-07,8.88762e-11,18701.4,20.0906], Tmin=(100,'K'), Tmax=(431.253,'K')), NASAPolynomial(coeffs=[3.36701,0.040821,-1.88765e-05,3.65575e-09,-2.59104e-13,18544,15.7498], Tmin=(431.253,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(155.112,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(CCOJ)"""),
)

species(
    label = 'CH2O(15)',
    structure = SMILES('C=O'),
    E0 = (-119.055,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4140.62,'J/mol'), sigma=(3.59,'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=[4.79372,-0.00990833,3.7322e-05,-3.79285e-08,1.31773e-11,-14379.2,0.602798], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16953,0.00619321,-2.25056e-06,3.65976e-10,-2.20149e-14,-14548.7,6.04208], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-119.055,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH2O""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CH3CHCCH2(18175)',
    structure = SMILES('C=C=CC'),
    E0 = (145.615,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,540,610,2055,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.759584,'amu*angstrom^2'), symmetry=1, barrier=(17.4643,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2996.71,'J/mol'), sigma=(5.18551,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=468.08 K, Pc=48.77 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.74635,0.0218189,8.22353e-06,-2.14768e-08,8.55624e-12,17563.6,12.7381], Tmin=(100,'K'), Tmax=(1025.6,'K')), NASAPolynomial(coeffs=[6.82078,0.0192338,-7.45622e-06,1.36536e-09,-9.53195e-14,16028,-10.4333], Tmin=(1025.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(145.615,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), label="""CH3CHCCH2""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C1([CH]C)CO1(24512)',
    structure = SMILES('[CH2]C1([CH]C)CO1'),
    E0 = (241.437,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.261738,0.067097,-6.51387e-05,3.3904e-08,-6.64205e-12,29185.8,24.672], Tmin=(100,'K'), Tmax=(1492,'K')), NASAPolynomial(coeffs=[13.9117,0.0175468,-2.29806e-06,5.31082e-12,1.3209e-14,26554.6,-41.8104], Tmin=(1492,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(241.437,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsOs) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(CJC(C)OC) + radical(CCJCO)"""),
)

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=C([CH]C)C=O(18210)',
    structure = SMILES('[CH2]C(C=O)=CC'),
    E0 = (-4.35622,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2782.5,750,1395,475,1775,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.27086,'amu*angstrom^2'), symmetry=1, barrier=(6.2276,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.365722,'amu*angstrom^2'), symmetry=1, barrier=(17.6859,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.763853,'amu*angstrom^2'), symmetry=1, barrier=(17.5625,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.69953,0.0484287,-3.10729e-05,9.36972e-09,-1.12943e-12,-439.904,19.3609], Tmin=(100,'K'), Tmax=(1872.08,'K')), NASAPolynomial(coeffs=[14.043,0.0220553,-9.94153e-06,1.84473e-09,-1.24546e-13,-5061.55,-47.9293], Tmin=(1872.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-4.35622,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cd-CdCs(CO)) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)H) + radical(C=C(C=O)CJ)"""),
)

species(
    label = 'C=[C][CH]C(18176)',
    structure = SMILES('[CH2][C]=CC'),
    E0 = (361.056,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.352622,'amu*angstrom^2'), symmetry=1, barrier=(8.10748,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.828631,'amu*angstrom^2'), symmetry=1, barrier=(19.0519,'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=[2.42015,0.030446,-1.69076e-05,4.64684e-09,-5.12013e-13,43485.7,14.8304], Tmin=(100,'K'), Tmax=(2065.83,'K')), NASAPolynomial(coeffs=[10.7464,0.014324,-5.20136e-06,8.69079e-10,-5.48385e-14,40045.6,-31.3799], Tmin=(2065.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(361.056,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_S) + radical(Allyl_P)"""),
)

species(
    label = '[CH2][O](167)',
    structure = SMILES('[CH2][O]'),
    E0 = (192.903,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.88409,-0.00363885,3.28543e-05,-4.13611e-08,1.59631e-11,23210.8,7.47983], Tmin=(100,'K'), Tmax=(933.06,'K')), NASAPolynomial(coeffs=[6.69335,0.000289989,8.61416e-07,-1.56351e-10,7.33778e-15,21991.3,-9.6043], Tmin=(933.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.903,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(H3COJ) + radical(CsJOH)"""),
)

species(
    label = '[CH2]C([CH]O)=CC(24557)',
    structure = SMILES('[CH2]C([CH]C)=CO'),
    E0 = (28.2424,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.980735,0.0481604,1.39064e-05,-6.56205e-08,3.25648e-11,3522.37,20.7053], Tmin=(100,'K'), Tmax=(925.665,'K')), NASAPolynomial(coeffs=[20.6065,0.0103929,-1.11864e-06,9.84218e-11,-1.08904e-14,-2126.31,-83.3472], Tmin=(925.665,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.2424,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + radical(Allyl_P) + radical(Allyl_S)"""),
)

species(
    label = 'CC=C(C)[CH][O](24558)',
    structure = SMILES('C[CH]C(C)=C[O]'),
    E0 = (18.2058,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.38404,0.0437981,8.26559e-06,-4.52136e-08,2.13458e-11,2296.24,20.3866], Tmin=(100,'K'), Tmax=(962.1,'K')), NASAPolynomial(coeffs=[15.1357,0.0200058,-6.68441e-06,1.20876e-09,-8.7858e-14,-1894.8,-53.455], Tmin=(962.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(18.2058,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(Allyl_S)"""),
)

species(
    label = 'C[C]=C(C)C[O](24559)',
    structure = SMILES('C[C]=C(C)C[O]'),
    E0 = (241.454,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1685,370,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,350,440,435,1725,276.636,3122.02],'cm^-1')),
        HinderedRotor(inertia=(0.129964,'amu*angstrom^2'), symmetry=1, barrier=(6.94929,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.13369,'amu*angstrom^2'), symmetry=1, barrier=(6.97536,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.127151,'amu*angstrom^2'), symmetry=1, barrier=(6.96952,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.67405,0.0381042,-1.58769e-05,2.2425e-09,-5.97155e-14,29019.4,15.7991], Tmin=(100,'K'), Tmax=(2797.11,'K')), NASAPolynomial(coeffs=[41.05,-0.00345965,3.85136e-08,-3.16457e-11,7.76275e-15,3460.96,-211.274], Tmin=(2797.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(241.454,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(Cds_S) + radical(CCOJ)"""),
)

species(
    label = '[CH2]C(=[C]C)CO(24560)',
    structure = SMILES('[CH2]C(=[C]C)CO'),
    E0 = (167.248,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,211.373],'cm^-1')),
        HinderedRotor(inertia=(0.113085,'amu*angstrom^2'), symmetry=1, barrier=(3.58667,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.112869,'amu*angstrom^2'), symmetry=1, barrier=(3.585,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.112816,'amu*angstrom^2'), symmetry=1, barrier=(3.58169,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.510524,'amu*angstrom^2'), symmetry=1, barrier=(16.2138,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.54317,0.0567869,-5.07588e-05,2.7321e-08,-6.42607e-12,20201.5,23.0649], Tmin=(100,'K'), Tmax=(987.366,'K')), NASAPolynomial(coeffs=[7.4736,0.0327614,-1.42592e-05,2.6763e-09,-1.86003e-13,19030.4,-5.47047], Tmin=(987.366,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(167.248,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Cds_S)"""),
)

species(
    label = 'C=C[C](C)C[O](19527)',
    structure = SMILES('[CH2]C=C(C)C[O]'),
    E0 = (155.112,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,350,440,435,1725,180,1015.72],'cm^-1')),
        HinderedRotor(inertia=(0.160412,'amu*angstrom^2'), symmetry=1, barrier=(3.68818,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160666,'amu*angstrom^2'), symmetry=1, barrier=(3.69403,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160864,'amu*angstrom^2'), symmetry=1, barrier=(3.69859,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.52369,0.0395386,1.72519e-05,-1.01149e-07,8.88762e-11,18701.4,20.0906], Tmin=(100,'K'), Tmax=(431.253,'K')), NASAPolynomial(coeffs=[3.36701,0.040821,-1.88765e-05,3.65575e-09,-2.59104e-13,18544,15.7498], Tmin=(431.253,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(155.112,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(CCOJ)"""),
)

species(
    label = '[CH2][C](C=C)CO(19531)',
    structure = SMILES('[CH2]C=C([CH2])CO'),
    E0 = (80.9057,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.18601,0.0543738,-3.40959e-05,6.60753e-09,1.13e-12,9838.4,24.1464], Tmin=(100,'K'), Tmax=(1079.44,'K')), NASAPolynomial(coeffs=[12.4208,0.0247191,-9.53142e-06,1.71575e-09,-1.17793e-13,6715.16,-34.146], Tmin=(1079.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(80.9057,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = 'CC1C[C]1C[O](24561)',
    structure = SMILES('CC1C[C]1C[O]'),
    E0 = (194.881,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.21813,0.0273723,3.43706e-05,-5.6098e-08,2.10669e-11,23513.2,20.9993], Tmin=(100,'K'), Tmax=(1016.5,'K')), NASAPolynomial(coeffs=[8.91366,0.0299087,-1.19948e-05,2.26429e-09,-1.6186e-13,20659.7,-18.7525], Tmin=(1016.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(194.881,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(CCOJ) + radical(CCJ(C)CO)"""),
)

species(
    label = '[CH2][C]1COC1C(24562)',
    structure = SMILES('[CH2][C]1COC1C'),
    E0 = (192.092,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.23882,0.0239197,6.00398e-05,-1.00945e-07,4.41986e-11,23180.9,19.641], Tmin=(100,'K'), Tmax=(872.559,'K')), NASAPolynomial(coeffs=[11.9858,0.0197685,-2.49994e-06,7.30541e-11,3.06317e-15,19937,-34.8951], Tmin=(872.559,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.092,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CCJ(C)CO) + radical(Isobutyl)"""),
)

species(
    label = 'CC=C(C)C=O(24563)',
    structure = SMILES('CC=C(C)C=O'),
    E0 = (-160.708,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.13648,0.0457261,-2.41403e-05,5.35934e-09,-4.39311e-13,-19266.3,18.2889], Tmin=(100,'K'), Tmax=(2413.01,'K')), NASAPolynomial(coeffs=[23.9347,0.013454,-6.48001e-06,1.14349e-09,-7.12518e-14,-30910.6,-108.406], Tmin=(2413.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-160.708,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cd-CdCs(CO)) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)H)"""),
)

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

species(
    label = '[CH2]C(=C)C[O](24564)',
    structure = SMILES('[CH2]C(=C)C[O]'),
    E0 = (191.137,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,3000,3100,440,815,1455,1000,350,440,435,1725,648.222,649.454],'cm^-1')),
        HinderedRotor(inertia=(0.0123073,'amu*angstrom^2'), symmetry=1, barrier=(3.6839,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160346,'amu*angstrom^2'), symmetry=1, barrier=(3.68666,'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=[2.65316,0.0333255,-1.65856e-05,3.65186e-09,-3.087e-13,23032.8,16.9441], Tmin=(100,'K'), Tmax=(2703.22,'K')), NASAPolynomial(coeffs=[16.127,0.0133877,-5.52202e-06,9.23318e-10,-5.63535e-14,15748.4,-61.4582], Tmin=(2703.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(191.137,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(CCOJ) + radical(Allyl_P)"""),
)

species(
    label = 'CC=[C]CC[O](19599)',
    structure = SMILES('CC=[C]CC[O]'),
    E0 = (251.172,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,180,180,2817.59],'cm^-1')),
        HinderedRotor(inertia=(0.0317839,'amu*angstrom^2'), symmetry=1, barrier=(0.730774,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.246845,'amu*angstrom^2'), symmetry=1, barrier=(5.67545,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.583167,'amu*angstrom^2'), symmetry=1, barrier=(13.4082,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3713.27,'J/mol'), sigma=(6.31777,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=580.00 K, Pc=33.41 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.19859,0.0404045,-1.85267e-05,3.38819e-09,-2.162e-13,30213.5,18.6557], Tmin=(100,'K'), Tmax=(2925.12,'K')), NASAPolynomial(coeffs=[38.9649,-0.0017181,-4.06395e-07,5.15436e-11,1.1831e-15,6385.95,-197.248], Tmin=(2925.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(251.172,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(CCOJ)"""),
)

species(
    label = 'CC=C1COC1(24538)',
    structure = SMILES('CC=C1COC1'),
    E0 = (-26.4653,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.34068,0.0242171,4.16058e-05,-6.23417e-08,2.2932e-11,-3112.61,18.7392], Tmin=(100,'K'), Tmax=(1018.08,'K')), NASAPolynomial(coeffs=[8.54095,0.0303216,-1.22747e-05,2.33386e-09,-1.67579e-13,-5953.91,-19.0386], Tmin=(1018.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-26.4653,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + ring(Cyclobutane)"""),
)

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=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'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([CH2])=CC(24219)',
    structure = SMILES('[CH2]C([CH2])=CC'),
    E0 = (234.041,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.0177712,'amu*angstrom^2'), symmetry=1, barrier=(20.2255,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.87837,'amu*angstrom^2'), symmetry=1, barrier=(20.1954,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(4.61389,'amu*angstrom^2'), symmetry=1, barrier=(106.082,'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=[1.80244,0.0390483,-7.97741e-07,-2.45997e-08,1.16044e-11,28236,18.1778], Tmin=(100,'K'), Tmax=(1004.18,'K')), NASAPolynomial(coeffs=[10.9852,0.023482,-8.93213e-06,1.6381e-09,-1.15442e-13,25332.4,-31.4366], Tmin=(1004.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(234.041,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Allyl_P)"""),
)

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 = 'CC=[C]C[O](24539)',
    structure = SMILES('CC=[C]C[O]'),
    E0 = (280.509,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,180,2871.59],'cm^-1')),
        HinderedRotor(inertia=(0.255953,'amu*angstrom^2'), symmetry=1, barrier=(5.88487,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.25515,'amu*angstrom^2'), symmetry=1, barrier=(5.86641,'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=[2.4896,0.0397772,-5.33783e-05,5.63765e-08,-2.35894e-11,33785.4,19.4797], Tmin=(100,'K'), Tmax=(821.312,'K')), NASAPolynomial(coeffs=[0.0204228,0.0358527,-1.70807e-05,3.26805e-09,-2.26308e-13,34729,34.181], Tmin=(821.312,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(280.509,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(CCOJ)"""),
)

species(
    label = 'C=CC(=C)C[O](19525)',
    structure = SMILES('C=CC(=C)C[O]'),
    E0 = (128.9,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,3010,987.5,1337.5,450,1655,350,440,435,1725,265.324,266.759,1225.61],'cm^-1')),
        HinderedRotor(inertia=(0.202502,'amu*angstrom^2'), symmetry=1, barrier=(10.0208,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.296665,'amu*angstrom^2'), symmetry=1, barrier=(14.971,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.75049,0.0475521,-3.17511e-05,1.10669e-08,-1.61624e-12,15585.3,21.2845], Tmin=(100,'K'), Tmax=(1535.92,'K')), NASAPolynomial(coeffs=[10.015,0.026029,-1.07313e-05,1.94327e-09,-1.31205e-13,13046.6,-22.1333], Tmin=(1535.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(128.9,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CCOJ)"""),
)

species(
    label = '[CH2]CC(=C)C[O](24565)',
    structure = SMILES('[CH2]CC(=C)C[O]'),
    E0 = (222.239,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,3000,3100,440,815,1455,1000,350,440,435,1725,180,1434.77,1434.85],'cm^-1')),
        HinderedRotor(inertia=(0.144944,'amu*angstrom^2'), symmetry=1, barrier=(3.33254,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.145207,'amu*angstrom^2'), symmetry=1, barrier=(3.33859,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.145075,'amu*angstrom^2'), symmetry=1, barrier=(3.33556,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.57613,0.0428806,-2.13005e-05,4.65016e-09,-3.92411e-13,26767.4,22.2695], Tmin=(100,'K'), Tmax=(2532.37,'K')), NASAPolynomial(coeffs=[13.6121,0.025449,-1.09754e-05,1.93204e-09,-1.24078e-13,21177.8,-41.227], Tmin=(2532.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(222.239,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(CCOJ) + radical(RCCJ)"""),
)

species(
    label = 'C=C([CH][O])CC(24566)',
    structure = SMILES('[CH2]C(=C[O])CC'),
    E0 = (28.5924,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.19251,0.0464396,8.23069e-06,-5.06768e-08,2.47001e-11,3553.9,22.4614], Tmin=(100,'K'), Tmax=(947.577,'K')), NASAPolynomial(coeffs=[17.2526,0.0166626,-4.81402e-06,8.41172e-10,-6.26347e-14,-1196.54,-63.1607], Tmin=(947.577,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.5924,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(Allyl_P)"""),
)

species(
    label = '[CH]=C(CC)C[O](24567)',
    structure = SMILES('[CH]=C(CC)C[O]'),
    E0 = (264.089,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,245.925,1969.26],'cm^-1')),
        HinderedRotor(inertia=(0.136716,'amu*angstrom^2'), symmetry=1, barrier=(5.86747,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.136716,'amu*angstrom^2'), symmetry=1, barrier=(5.86747,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.136715,'amu*angstrom^2'), symmetry=1, barrier=(5.86747,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.47746,0.041152,1.54271e-05,-1.09343e-07,1.00638e-10,31809.3,21.5029], Tmin=(100,'K'), Tmax=(429.966,'K')), NASAPolynomial(coeffs=[3.85081,0.039589,-1.82393e-05,3.51167e-09,-2.47394e-13,31587.6,14.8311], Tmin=(429.966,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(264.089,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(Cds_P) + radical(CCOJ)"""),
)

species(
    label = '[CH]=C([CH]C)CO(24568)',
    structure = SMILES('[CH]C(=CC)CO'),
    E0 = (148.592,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.60769,0.054445,-3.43396e-05,1.1813e-08,-1.807e-12,17955.6,23.1713], Tmin=(100,'K'), Tmax=(1385.56,'K')), NASAPolynomial(coeffs=[7.54429,0.0373065,-1.57856e-05,2.88572e-09,-1.96227e-13,16310.5,-7.4053], Tmin=(1385.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(148.592,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'C[CH][C]1COC1(24569)',
    structure = SMILES('C[CH][C]1COC1'),
    E0 = (194.195,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.40445,0.0233943,4.90026e-05,-7.80398e-08,3.22469e-11,23424.6,20.1613], Tmin=(100,'K'), Tmax=(902.37,'K')), NASAPolynomial(coeffs=[8.52757,0.0267853,-7.38956e-06,1.1202e-09,-7.28821e-14,21076.4,-15.6383], Tmin=(902.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(194.195,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(Cs_S) + radical(CCJ(C)CO)"""),
)

species(
    label = 'C=C(C=O)CC(758)',
    structure = SMILES('C=C(C=O)CC'),
    E0 = (-147.328,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.56343,0.0483205,-2.62964e-05,5.63648e-09,-2.89311e-13,-17627.3,21.484], Tmin=(100,'K'), Tmax=(1654.91,'K')), NASAPolynomial(coeffs=[14.6774,0.023832,-1.06342e-05,1.95926e-09,-1.3144e-13,-22954.9,-51.3721], Tmin=(1654.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-147.328,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cd-CdCs(CO)) + group(Cds-CdsHH) + group(Cds-O2d(Cds-Cds)H)"""),
)

species(
    label = 'C=CC(=C)CO(19536)',
    structure = SMILES('C=CC(=C)CO'),
    E0 = (-96.8052,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.25698,0.0518779,-2.53182e-05,-5.59202e-09,6.40859e-12,-11536.7,22.1955], Tmin=(100,'K'), Tmax=(988.69,'K')), NASAPolynomial(coeffs=[13.1466,0.0220886,-7.90692e-06,1.40208e-09,-9.71253e-14,-14782.8,-39.5561], Tmin=(988.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-96.8052,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=[C]C(C)C[O](19530)',
    structure = SMILES('C=[C]C(C)C[O]'),
    E0 = (255.446,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,1685,370,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,257.139,257.251,1691.29],'cm^-1')),
        HinderedRotor(inertia=(0.00255322,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.167527,'amu*angstrom^2'), symmetry=1, barrier=(7.85488,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.167833,'amu*angstrom^2'), symmetry=1, barrier=(7.85561,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3655.69,'J/mol'), sigma=(6.28011,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=571.01 K, Pc=33.49 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.35783,0.0428179,1.97017e-07,-6.40963e-08,5.82302e-11,30775.3,22.1373], Tmin=(100,'K'), Tmax=(465.475,'K')), NASAPolynomial(coeffs=[3.77536,0.0395796,-1.81866e-05,3.50883e-09,-2.48011e-13,30546.5,15.3418], Tmin=(465.475,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(255.446,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(CCOJ)"""),
)

species(
    label = 'C=C1COC1C(24531)',
    structure = SMILES('C=C1COC1C'),
    E0 = (-32.7561,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.22982,0.0200917,6.89978e-05,-1.01226e-07,3.9085e-11,-3859.02,19.061], Tmin=(100,'K'), Tmax=(973.81,'K')), NASAPolynomial(coeffs=[13.0217,0.0230532,-8.40697e-06,1.63292e-09,-1.23597e-13,-8203.15,-44.2302], Tmin=(973.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-32.7561,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + ring(Cyclobutane)"""),
)

species(
    label = 'CHCH3(T)(95)',
    structure = SMILES('[CH]C'),
    E0 = (343.893,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,592.414,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00438699,'amu*angstrom^2'), symmetry=1, barrier=(26.7685,'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=[3.82363,-0.000909515,3.2138e-05,-3.7348e-08,1.3309e-11,41371.4,7.10948], Tmin=(100,'K'), Tmax=(960.812,'K')), NASAPolynomial(coeffs=[4.30487,0.00943069,-3.27559e-06,5.95121e-10,-4.27307e-14,40709.1,1.84202], Tmin=(960.812,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(343.893,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""CHCH3(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C=[C]C[O](2715)',
    structure = SMILES('C=[C]C[O]'),
    E0 = (319.894,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1685,370,2950,3100,1380,975,1025,1650,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.110139,'amu*angstrom^2'), symmetry=1, barrier=(2.5323,'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=[2.63091,0.0408484,-8.28216e-05,9.16883e-08,-3.63109e-11,38513.3,13.7], Tmin=(100,'K'), Tmax=(865.214,'K')), NASAPolynomial(coeffs=[-0.468918,0.0281978,-1.41122e-05,2.70328e-09,-1.84578e-13,40059.6,34.0424], Tmin=(865.214,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(319.894,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCOJ) + radical(Cds_S)"""),
)

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 = (155.112,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (242.651,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (226.682,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (300.884,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (370.546,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (267.037,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (357.687,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (403.375,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (211.557,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (304.899,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (244.335,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (553.96,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (386.328,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (281.347,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (218.512,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (610.999,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (421.21,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (163.396,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (477.046,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (662.072,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (340.692,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (336.044,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (364.312,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (409.274,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (574.519,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (281.347,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (218.512,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (180.085,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (349.92,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (163.396,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (663.786,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=C([CH]C)C[O](24151)'],
    products = ['CH2O(15)', 'CH3CHCCH2(18175)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['C=C([CH]C)C[O](24151)'],
    products = ['[CH2]C1([CH]C)CO1(24512)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.68e+09,'s^-1'), n=0.84, Ea=(87.5397,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_HNd;radadd_intra] for rate rule [R4_S_D;doublebond_intra_HNd;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C=C([CH]C)C=O(18210)'],
    products = ['C=C([CH]C)C[O](24151)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=2.16, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2824 used for CO-CdH_O;HJ
Exact match found for rate rule [CO-CdH_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['CH2O(15)', 'C=[C][CH]C(18176)'],
    products = ['C=C([CH]C)C[O](24151)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(225.36,'m^3/(mol*s)'), n=0.996465, Ea=(58.8821,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO-HH_O;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH2][O](167)', 'CH3CHCCH2(18175)'],
    products = ['C=C([CH]C)C[O](24151)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.00086947,'m^3/(mol*s)'), n=2.67356, Ea=(32.0272,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ca_Cds-HH;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C=C([CH]C)C[O](24151)'],
    products = ['[CH2]C([CH]O)=CC(24557)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(2.42705e+08,'s^-1'), n=1.50595, Ea=(111.926,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R2H_S;O_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C=C([CH]C)C[O](24151)'],
    products = ['CC=C(C)[CH][O](24558)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.09894e+08,'s^-1'), n=1.58167, Ea=(202.575,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_2Cd;C_rad_out_2H;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C[C]=C(C)C[O](24559)'],
    products = ['C=C([CH]C)C[O](24151)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(7.74e+09,'s^-1'), n=1.08, Ea=(161.921,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 198 used for R3H_DS;Cd_rad_out_Cs;Cs_H_out_2H
Exact match found for rate rule [R3H_DS;Cd_rad_out_Cs;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]C(=[C]C)CO(24560)'],
    products = ['C=C([CH]C)C[O](24151)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(37100,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_single;XH_out] for rate rule [R4H_DSS;Cd_rad_out_Cs;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C=C[C](C)C[O](19527)'],
    products = ['C=C([CH]C)C[O](24151)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(800000,'s^-1'), n=1.81, Ea=(149.787,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 101 used for R4H_SDS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R4H_SDS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C=C([CH]C)C[O](24151)'],
    products = ['[CH2][C](C=C)CO(19531)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.45388e+06,'s^-1'), n=1.705, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSMS;Y_rad_out;Cs_H_out_2H] for rate rule [R5H_SSMS;O_rad_out;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2][O](167)', 'C=[C][CH]C(18176)'],
    products = ['C=C([CH]C)C[O](24151)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(7.46075e+06,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction13',
    reactants = ['C=C([CH]C)C[O](24151)'],
    products = ['CC1C[C]1C[O](24561)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(3.473e+12,'s^-1'), n=0.247, Ea=(231.216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_secNd;radadd_intra_cs] for rate rule [R3_D;doublebond_intra_secNd_HNd;radadd_intra_cs2H]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C=C([CH]C)C[O](24151)'],
    products = ['[CH2][C]1COC1C(24562)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.03419e+08,'s^-1'), n=1.06803, Ea=(126.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C=C([CH]C)C[O](24151)'],
    products = ['CC=C(C)C=O(24563)'],
    transitionState = 'TS15',
    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 = 'reaction16',
    reactants = ['CH2(S)(23)', '[CH2]C(=C)C[O](24564)'],
    products = ['C=C([CH]C)C[O](24151)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(7.94e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.324, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 4 used for carbene;Cd_pri
Exact match found for rate rule [carbene;Cd_pri]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: 1,2_Insertion_carbene
Ea raised from -3.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['CC=[C]CC[O](19599)'],
    products = ['C=C([CH]C)C[O](24151)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.74842e+09,'s^-1'), n=1.084, Ea=(170.038,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CdsJ;C] + [cCs(-HH)CJ;CJ;C] for rate rule [cCs(-HH)CJ;CdsJ;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction18',
    reactants = ['C=C([CH]C)C[O](24151)'],
    products = ['CC=C1COC1(24538)'],
    transitionState = 'TS18',
    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;Y_rad_out;Cpri_rad_out_2H] for rate rule [R4_SSS;O_rad;Cpri_rad_out_2H]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction19',
    reactants = ['O(4)', '[CH2]C([CH2])=CC(24219)'],
    products = ['C=C([CH]C)C[O](24151)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(4171.1,'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 [C_rad/H2/Cd;O_birad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['CH2(19)', 'CC=[C]C[O](24539)'],
    products = ['C=C([CH]C)C[O](24151)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction21',
    reactants = ['H(3)', 'C=CC(=C)C[O](19525)'],
    products = ['C=C([CH]C)C[O](24151)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(2.31e+08,'cm^3/(mol*s)'), n=1.64, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2544 used for Cds-HH_Cds-CdH;HJ
Exact match found for rate rule [Cds-HH_Cds-CdH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from -2.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH2]CC(=C)C[O](24565)'],
    products = ['C=C([CH]C)C[O](24151)'],
    transitionState = 'TS22',
    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 = 'reaction23',
    reactants = ['C=C([CH]C)C[O](24151)'],
    products = ['C=C([CH][O])CC(24566)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.23617e+10,'s^-1'), n=1.04667, Ea=(209.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_2Cd;C_rad_out_H/NonDeC;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH]=C(CC)C[O](24567)'],
    products = ['C=C([CH]C)C[O](24151)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 194 used for R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC
Exact match found for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C=C([CH]C)C[O](24151)'],
    products = ['[CH]=C([CH]C)CO(24568)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(3.4207e+12,'s^-1'), n=1.11009, Ea=(419.408,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSD;Y_rad_out;Cd_H_out_singleH] for rate rule [R4H_SSD;O_rad_out;Cd_H_out_singleH]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction26',
    reactants = ['C=C([CH]C)C[O](24151)'],
    products = ['C[CH][C]1COC1(24569)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.03419e+08,'s^-1'), n=1.06803, Ea=(126.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction27',
    reactants = ['C=C([CH]C)C[O](24151)'],
    products = ['C=C(C=O)CC(758)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction28',
    reactants = ['C=C([CH]C)C[O](24151)'],
    products = ['C=CC(=C)CO(19536)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(6.37831e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C=[C]C(C)C[O](19530)'],
    products = ['C=C([CH]C)C[O](24151)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(8.66e+11,'s^-1'), n=0.438, Ea=(94.4747,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 5 used for cCs(-HC)CJ;CdsJ;C
Exact match found for rate rule [cCs(-HC)CJ;CdsJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction30',
    reactants = ['C=C([CH]C)C[O](24151)'],
    products = ['C=C1COC1C(24531)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Cpri_rad_out_single] for rate rule [R4_SSS;O_rad;Cpri_rad_out_H/NonDeC]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction31',
    reactants = ['CHCH3(T)(95)', 'C=[C]C[O](2715)'],
    products = ['C=C([CH]C)C[O](24151)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '4184',
    isomers = [
        'C=C([CH]C)C[O](24151)',
    ],
    reactants = [
        ('CH2O(15)', 'CH3CHCCH2(18175)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4184',
    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,
)

