species(
    label = 'S(244)(243)',
    structure = SMILES('C=C([O])C=CCO'),
    E0 = (-171.328,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,269.303,269.304,269.351],'cm^-1')),
        HinderedRotor(inertia=(0.204192,'amu*angstrom^2'), symmetry=1, barrier=(10.5128,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.204416,'amu*angstrom^2'), symmetry=1, barrier=(10.5122,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.20442,'amu*angstrom^2'), symmetry=1, barrier=(10.5117,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4284.46,'J/mol'), sigma=(6.81655,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=669.22 K, Pc=30.69 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.633106,0.0679166,-6.69863e-05,3.47092e-08,-7.10702e-12,-20479.6,26.3839], Tmin=(100,'K'), Tmax=(1192.86,'K')), NASAPolynomial(coeffs=[14.8693,0.0201783,-6.95604e-06,1.15933e-09,-7.55888e-14,-23875.9,-44.8081], Tmin=(1192.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-171.328,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'S(245)(244)',
    structure = SMILES('CC([O])=CC=CO'),
    E0 = (-227.651,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,350,440,435,1725,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.898987,'amu*angstrom^2'), symmetry=1, barrier=(20.6695,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.896645,'amu*angstrom^2'), symmetry=1, barrier=(20.6156,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.896937,'amu*angstrom^2'), symmetry=1, barrier=(20.6223,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4358.71,'J/mol'), sigma=(6.881,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=680.82 K, Pc=30.36 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.342212,0.0632525,-1.84618e-05,-4.28291e-08,2.77283e-11,-27232.2,24.3496], Tmin=(100,'K'), Tmax=(902.368,'K')), NASAPolynomial(coeffs=[24.4528,0.00343297,2.75282e-06,-7.11476e-10,4.87923e-14,-33499.4,-100.109], Tmin=(902.368,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-227.651,'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(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'H(3)(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 = 'S(247)(246)',
    structure = SMILES('CC(=O)C=CC=O'),
    E0 = (-249.982,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,375,552.5,462.5,1710,338.299],'cm^-1')),
        HinderedRotor(inertia=(0.102894,'amu*angstrom^2'), symmetry=1, barrier=(8.35729,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.1029,'amu*angstrom^2'), symmetry=1, barrier=(8.35732,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.102901,'amu*angstrom^2'), symmetry=1, barrier=(8.35737,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3947.01,'J/mol'), sigma=(6.07703,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=616.51 K, Pc=39.91 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.72359,0.0430426,-2.26393e-05,4.45245e-09,-2.82809e-13,-30034.5,19.0288], Tmin=(100,'K'), Tmax=(2443.83,'K')), NASAPolynomial(coeffs=[29.6812,0.00674437,-5.16283e-06,9.95166e-10,-6.31701e-14,-45547.2,-139.895], Tmin=(2443.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-249.982,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H)"""),
)

species(
    label = 'O(4)(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 = 'C5H7O(237)(236)',
    structure = SMILES('C=C=C[CH]CO'),
    E0 = (81.1461,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,3615,1277.5,1000,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,3025,407.5,1350,352.5,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.19673,'amu*angstrom^2'), symmetry=1, barrier=(27.5151,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.19665,'amu*angstrom^2'), symmetry=1, barrier=(27.5134,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.19663,'amu*angstrom^2'), symmetry=1, barrier=(27.5129,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3721.65,'J/mol'), sigma=(6.20995,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=581.31 K, Pc=35.26 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.14012,0.0586746,-4.97917e-05,2.20013e-08,-3.93766e-12,9866.02,21.1068], Tmin=(100,'K'), Tmax=(1327.36,'K')), NASAPolynomial(coeffs=[12.9976,0.0229418,-9.41102e-06,1.71991e-09,-1.17746e-13,6718.22,-39.4564], Tmin=(1327.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(81.1461,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=CCJCO)"""),
)

species(
    label = 'CH3(15)(16)',
    structure = SMILES('[CH3]'),
    E0 = (136.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([604.263,1333.71,1492.19,2836.77,2836.77,3806.92],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(136.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH3""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'O=C=CC=CO(5155)',
    structure = SMILES('O=C=CC=CO'),
    E0 = (-180.379,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2120,512.5,787.5,180],'cm^-1')),
        HinderedRotor(inertia=(1.07177,'amu*angstrom^2'), symmetry=1, barrier=(24.642,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.07268,'amu*angstrom^2'), symmetry=1, barrier=(24.6631,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.822541,0.0545621,-5.58541e-05,2.72142e-08,-4.91939e-12,-21567,21.5833], Tmin=(100,'K'), Tmax=(1576.29,'K')), NASAPolynomial(coeffs=[16.5566,0.00530553,-1.0316e-07,-1.19684e-10,1.12857e-14,-25368.2,-57.8079], Tmin=(1576.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-180.379,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cd-Cd(CCO)H) + group(Cds-CdsOsH) + group(Cds-(Cdd-O2d)CsH)"""),
)

species(
    label = 'CC(=O)C=C=CO(7463)',
    structure = SMILES('CC(=O)C=C=CO'),
    E0 = (-194.708,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,375,552.5,462.5,1710,180],'cm^-1')),
        HinderedRotor(inertia=(0.857163,'amu*angstrom^2'), symmetry=1, barrier=(19.7079,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.855569,'amu*angstrom^2'), symmetry=1, barrier=(19.6712,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.854091,'amu*angstrom^2'), symmetry=1, barrier=(19.6372,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.801099,0.0615574,-4.83841e-05,1.36454e-08,3.99662e-13,-23295.1,23.6111], Tmin=(100,'K'), Tmax=(1036.66,'K')), NASAPolynomial(coeffs=[16.3184,0.0171946,-6.63719e-06,1.23191e-09,-8.74905e-14,-27345.8,-55.8294], Tmin=(1036.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-194.708,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'OH(5)(5)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, 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=[3.4858,0.00133397,-4.70043e-06,5.64379e-09,-2.06318e-12,3411.96,1.99788], Tmin=(100,'K'), Tmax=(1005.25,'K')), NASAPolynomial(coeffs=[2.88225,0.00103869,-2.35652e-07,1.40229e-11,6.34581e-16,3669.56,5.59053], Tmin=(1005.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH]=CC=C(C)[O](7452)',
    structure = SMILES('[CH]C=CC(C)=O'),
    E0 = (208.165,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,375,552.5,462.5,1710,502.203,502.204,502.204,502.204],'cm^-1')),
        HinderedRotor(inertia=(0.294947,'amu*angstrom^2'), symmetry=1, barrier=(52.7876,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.294948,'amu*angstrom^2'), symmetry=1, barrier=(52.7876,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.294947,'amu*angstrom^2'), symmetry=1, barrier=(52.7876,'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=[2.11865,0.0419302,-1.81861e-05,2.18975e-09,1.53073e-13,25103.7,21.1038], Tmin=(100,'K'), Tmax=(1874.58,'K')), NASAPolynomial(coeffs=[14.085,0.0246148,-1.0907e-05,1.93979e-09,-1.25498e-13,19173.3,-47.998], Tmin=(1874.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(208.165,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'CC([O])=CC=C[O](7453)',
    structure = SMILES('CC([O])=CC=C[O]'),
    E0 = (-86.1882,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.912938,'amu*angstrom^2'), symmetry=1, barrier=(20.9902,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.915391,'amu*angstrom^2'), symmetry=1, barrier=(21.0466,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.756235,0.0562742,-1.51561e-05,-3.6247e-08,2.26938e-11,-10235.2,24.2724], Tmin=(100,'K'), Tmax=(917.521,'K')), NASAPolynomial(coeffs=[21.0957,0.00729401,3.01004e-08,-1.33448e-10,7.27657e-15,-15638.3,-81.2071], Tmin=(917.521,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-86.1882,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=C(C)OJ) + radical(C=COJ)"""),
)

species(
    label = '[O][C]=CC=CO(5156)',
    structure = SMILES('O=[C]C=C[CH]O'),
    E0 = (7.41646,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1855,455,950,2995,3025,975,1000,1300,1375,400,500,1630,1680,3025,407.5,1350,352.5,180],'cm^-1')),
        HinderedRotor(inertia=(0.848579,'amu*angstrom^2'), symmetry=1, barrier=(19.5105,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.851297,'amu*angstrom^2'), symmetry=1, barrier=(19.573,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.848713,'amu*angstrom^2'), symmetry=1, barrier=(19.5136,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.78346,0.048442,-4.55665e-05,2.11568e-08,-3.94802e-12,971.938,22.0766], Tmin=(100,'K'), Tmax=(1272.32,'K')), NASAPolynomial(coeffs=[11.8131,0.0169105,-8.39291e-06,1.67892e-09,-1.20833e-13,-1580.29,-28.7265], Tmin=(1272.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(7.41646,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + radical(C=CCJ=O) + radical(C=CCJO)"""),
)

species(
    label = '[CH2]C([O])=CC=CO(5157)',
    structure = SMILES('C=C([O])[CH]C=CO'),
    E0 = (-79.88,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2950,3100,1380,975,1025,1650,3025,407.5,1350,352.5,350,440,435,1725,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.23817,'amu*angstrom^2'), symmetry=1, barrier=(28.4679,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.23448,'amu*angstrom^2'), symmetry=1, barrier=(28.3831,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.23815,'amu*angstrom^2'), symmetry=1, barrier=(28.4676,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.347664,0.0625043,-1.82904e-05,-4.25449e-08,2.72266e-11,-9459.18,24.5509], Tmin=(100,'K'), Tmax=(911.865,'K')), NASAPolynomial(coeffs=[24.9673,0.00211818,2.72483e-06,-6.50021e-10,4.22106e-14,-15928.6,-102.807], Tmin=(911.865,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-79.88,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CCJCO)"""),
)

species(
    label = 'CHCHOH(49)(49)',
    structure = SMILES('[CH]=CO'),
    E0 = (120.933,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3120,650,792.5,1650,458.887,459.577,459.893,460.324],'cm^-1')),
        HinderedRotor(inertia=(0.000141718,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (43.0446,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1868.27,'J/mol'), sigma=(4.162,'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=[-1.99181,0.0473233,-6.66059e-05,4.68997e-08,-1.30686e-11,15200.1,31.4259], Tmin=(298,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[8.78246,0.00524797,-1.71857e-06,2.59722e-10,-1.48227e-14,12883.6,-21.0851], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(298,'K'), Tmax=(6000,'K'), E0=(120.933,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""CHCHOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH]=C(C)[O](3732)',
    structure = SMILES('[CH]=C(C)[O]'),
    E0 = (198.59,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3120,650,792.5,1650],'cm^-1')),
        HinderedRotor(inertia=(0.320495,'amu*angstrom^2'), symmetry=1, barrier=(7.36881,'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=[2.64262,0.0274444,-2.15887e-05,9.3379e-09,-1.65054e-12,23935.7,14.2603], Tmin=(100,'K'), Tmax=(1341.7,'K')), NASAPolynomial(coeffs=[7.83004,0.0119796,-4.29975e-06,7.47552e-10,-4.99368e-14,22543.6,-12.2909], Tmin=(1341.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(198.59,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=C(C)OJ) + radical(Cds_P)"""),
)

species(
    label = 'CC([O])=[C]C=CO(7454)',
    structure = SMILES('CC([O])=[C]C=CO'),
    E0 = (-28.6553,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,350,440,435,1725,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.03859,'amu*angstrom^2'), symmetry=1, barrier=(23.8792,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.04236,'amu*angstrom^2'), symmetry=1, barrier=(23.9658,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.04283,'amu*angstrom^2'), symmetry=1, barrier=(23.9768,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.794495,0.082309,-9.15949e-05,4.78442e-08,-9.10871e-12,-3253.9,28.024], Tmin=(100,'K'), Tmax=(1537.86,'K')), NASAPolynomial(coeffs=[22.2025,0.0040977,2.63382e-06,-7.82469e-10,6.06784e-14,-8151.85,-85.7487], Tmin=(1537.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-28.6553,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=CJC=C) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CC([O])=C[C]=CO(7455)',
    structure = SMILES('CC([O])=C[C]=CO'),
    E0 = (-28.6553,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,350,440,435,1725,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.03859,'amu*angstrom^2'), symmetry=1, barrier=(23.8792,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.04236,'amu*angstrom^2'), symmetry=1, barrier=(23.9658,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.04283,'amu*angstrom^2'), symmetry=1, barrier=(23.9768,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.794495,0.082309,-9.15949e-05,4.78442e-08,-9.10871e-12,-3253.9,28.024], Tmin=(100,'K'), Tmax=(1537.86,'K')), NASAPolynomial(coeffs=[22.2025,0.0040977,2.63382e-06,-7.82469e-10,6.06784e-14,-8151.85,-85.7487], Tmin=(1537.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-28.6553,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=CJC=C) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CC([O])=CC=[C]O(7456)',
    structure = SMILES('CC([O])=CC=[C]O'),
    E0 = (12.0934,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,350,440,435,1725,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.739546,'amu*angstrom^2'), symmetry=1, barrier=(17.0036,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.741824,'amu*angstrom^2'), symmetry=1, barrier=(17.056,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.740985,'amu*angstrom^2'), symmetry=1, barrier=(17.0367,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.281292,0.0747954,-7.94807e-05,4.03304e-08,-7.566e-12,1625.27,29.7186], Tmin=(100,'K'), Tmax=(1526.89,'K')), NASAPolynomial(coeffs=[20.6103,0.00671611,5.1401e-07,-3.22563e-10,2.76803e-14,-3198.43,-74.8177], Tmin=(1526.89,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(12.0934,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=CJO) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CH3CO(55)(54)',
    structure = SMILES('C[C]=O'),
    E0 = (-22.2282,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,180,2865.56],'cm^-1')),
        HinderedRotor(inertia=(0.0188671,'amu*angstrom^2'), symmetry=1, barrier=(18.7749,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (43.0446,'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=[4.03587,0.000877295,3.071e-05,-3.92476e-08,1.52969e-11,-2682.07,7.86177], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.31372,0.00917378,-3.32204e-06,5.39475e-10,-3.24524e-14,-3645.04,-1.67576], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-22.2282,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""CH3CO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH]=C[CH]O(3569)',
    structure = SMILES('[CH]C=CO'),
    E0 = (203.735,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(2.16611,'amu*angstrom^2'), symmetry=1, barrier=(49.8031,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.16414,'amu*angstrom^2'), symmetry=1, barrier=(49.7578,'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=[2.43518,0.0321429,-2.11365e-05,7.43426e-09,-1.09824e-12,24561.7,14.1742], Tmin=(100,'K'), Tmax=(1529.28,'K')), NASAPolynomial(coeffs=[8.00322,0.0175792,-6.85177e-06,1.2071e-09,-8.02562e-14,22858.7,-15.0537], Tmin=(1529.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(203.735,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(AllylJ2_triplet)"""),
)

species(
    label = 'CH2(S)(21)(22)',
    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 = '[O]C=CC=CO(7459)',
    structure = SMILES('[O]C=CC=CO'),
    E0 = (-182.201,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.28044,'amu*angstrom^2'), symmetry=1, barrier=(29.4397,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.28056,'amu*angstrom^2'), symmetry=1, barrier=(29.4427,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.0813,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.00357,0.0416231,3.15412e-05,-9.89784e-08,4.95168e-11,-21783,19.8816], Tmin=(100,'K'), Tmax=(900.002,'K')), NASAPolynomial(coeffs=[27.5059,-0.0107175,9.69643e-06,-1.9982e-09,1.33818e-13,-29204.1,-119.91], Tmin=(900.002,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-182.201,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ)"""),
)

species(
    label = 'CC1=CC([CH]O)O1(7447)',
    structure = SMILES('CC1=CC([CH]O)O1'),
    E0 = (-58.818,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.741506,0.0555049,-8.83685e-06,-3.93786e-08,2.19956e-11,-6942.13,23.7291], Tmin=(100,'K'), Tmax=(951.238,'K')), NASAPolynomial(coeffs=[20.4914,0.0121902,-3.19111e-06,5.77203e-10,-4.62371e-14,-12497.2,-80.0146], Tmin=(951.238,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-58.818,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(CCsJOH)"""),
)

species(
    label = 'C=C(O)C=C[CH]O(7426)',
    structure = SMILES('C=C(O)[CH]C=CO'),
    E0 = (-217.685,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3580,3650,1210,1345,900,1100,2950,3100,1380,975,1025,1650,3025,407.5,1350,352.5,2995,3025,975,1000,1300,1375,400,500,1630,1680,350,440,435,1725,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.22756,'amu*angstrom^2'), symmetry=1, barrier=(28.224,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.22246,'amu*angstrom^2'), symmetry=1, barrier=(28.1068,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.22577,'amu*angstrom^2'), symmetry=1, barrier=(28.183,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.22368,'amu*angstrom^2'), symmetry=1, barrier=(28.1349,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0155296,0.0664323,-1.05458e-05,-6.00699e-08,3.55216e-11,-26016.4,24.3539], Tmin=(100,'K'), Tmax=(911.498,'K')), NASAPolynomial(coeffs=[28.7011,-0.00123313,4.77711e-06,-1.04093e-09,6.75772e-14,-33675.5,-124.824], Tmin=(911.498,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-217.685,'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(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CCJCO)"""),
)

species(
    label = 'CC(O)=[C]C=CO(7448)',
    structure = SMILES('CC(O)=[C]C=CO'),
    E0 = (-166.46,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3580,3650,1210,1345,900,1100,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,350,440,435,1725,180],'cm^-1')),
        HinderedRotor(inertia=(1.08924,'amu*angstrom^2'), symmetry=1, barrier=(25.0437,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.08709,'amu*angstrom^2'), symmetry=1, barrier=(24.9944,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.08993,'amu*angstrom^2'), symmetry=1, barrier=(25.0596,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.08737,'amu*angstrom^2'), symmetry=1, barrier=(25.0008,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.59371,0.0912024,-0.000100499,5.10727e-08,-9.37067e-12,-19791.7,29.4043], Tmin=(100,'K'), Tmax=(1619.62,'K')), NASAPolynomial(coeffs=[24.8595,0.00205602,4.11857e-06,-1.0686e-09,7.90408e-14,-25237,-101.33], Tmin=(1619.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-166.46,'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(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=CJC=C)"""),
)

species(
    label = 'CC(O)=C[C]=CO(7449)',
    structure = SMILES('CC(O)=C[C]=CO'),
    E0 = (-166.46,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3580,3650,1210,1345,900,1100,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,350,440,435,1725,180],'cm^-1')),
        HinderedRotor(inertia=(1.08924,'amu*angstrom^2'), symmetry=1, barrier=(25.0437,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.08709,'amu*angstrom^2'), symmetry=1, barrier=(24.9944,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.08993,'amu*angstrom^2'), symmetry=1, barrier=(25.0596,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.08737,'amu*angstrom^2'), symmetry=1, barrier=(25.0008,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.59371,0.0912024,-0.000100499,5.10727e-08,-9.37067e-12,-19791.7,29.4043], Tmin=(100,'K'), Tmax=(1619.62,'K')), NASAPolynomial(coeffs=[24.8595,0.00205602,4.11857e-06,-1.0686e-09,7.90408e-14,-25237,-101.33], Tmin=(1619.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-166.46,'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(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=CJC=C)"""),
)

species(
    label = 'CC(O)=CC=[C]O(7450)',
    structure = SMILES('CC(O)=CC=[C]O'),
    E0 = (-125.711,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3580,3650,1210,1345,900,1100,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,350,440,435,1725,180],'cm^-1')),
        HinderedRotor(inertia=(0.860077,'amu*angstrom^2'), symmetry=1, barrier=(19.7749,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.860126,'amu*angstrom^2'), symmetry=1, barrier=(19.776,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.859258,'amu*angstrom^2'), symmetry=1, barrier=(19.756,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.859642,'amu*angstrom^2'), symmetry=1, barrier=(19.7649,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.08504,0.0837323,-8.84985e-05,4.36628e-08,-7.85827e-12,-14912.3,31.116], Tmin=(100,'K'), Tmax=(1628.21,'K')), NASAPolynomial(coeffs=[23.4161,0.00446204,2.10602e-06,-6.31582e-10,4.77969e-14,-20362,-91.2659], Tmin=(1628.21,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-125.711,'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(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=CJO)"""),
)

species(
    label = 'CC(O)=CC=C[O](7451)',
    structure = SMILES('CC(O)=CC=C[O]'),
    E0 = (-223.993,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,350,440,435,1725,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.00289,'amu*angstrom^2'), symmetry=1, barrier=(23.0585,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.998053,'amu*angstrom^2'), symmetry=1, barrier=(22.9472,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.00216,'amu*angstrom^2'), symmetry=1, barrier=(23.0417,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.393773,0.0601932,-7.37893e-06,-5.38159e-08,3.1008e-11,-26792.5,24.0727], Tmin=(100,'K'), Tmax=(915.805,'K')), NASAPolynomial(coeffs=[24.8266,0.0039476,2.07952e-06,-5.23678e-10,3.25861e-14,-33384.1,-103.208], Tmin=(915.805,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-223.993,'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(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ)"""),
)

species(
    label = 'C[C]1OC1C=CO(7457)',
    structure = SMILES('C[C]1OC1C=CO'),
    E0 = (-64.8759,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.793047,0.053684,6.07527e-06,-6.90132e-08,3.88707e-11,-7671.08,24.0847], Tmin=(100,'K'), Tmax=(865.909,'K')), NASAPolynomial(coeffs=[22.2027,0.00468386,4.51625e-06,-1.26143e-09,9.54054e-14,-13249.6,-86.9243], Tmin=(865.909,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-64.8759,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Ethylene_oxide) + radical(C2CsJO)"""),
)

species(
    label = 'CC1=C[CH]C(O)O1(7458)',
    structure = SMILES('CC1=C[CH]C(O)O1'),
    E0 = (-253.63,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.36614,0.0392113,3.48017e-05,-8.30172e-08,3.7835e-11,-30392.4,17.4626], Tmin=(100,'K'), Tmax=(923.72,'K')), NASAPolynomial(coeffs=[18.4034,0.013717,-2.20292e-06,2.75522e-10,-2.2452e-14,-35599.8,-74.5302], Tmin=(923.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-253.63,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(2,3-Dihydrofuran) + radical(C=CCJCO)"""),
)

species(
    label = '[CH]=CC=C(C)OO(7460)',
    structure = SMILES('[CH]=CC=C(C)OO'),
    E0 = (214.928,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,350,440,435,1725],'cm^-1')),
        HinderedRotor(inertia=(0.714627,'amu*angstrom^2'), symmetry=1, barrier=(16.4307,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.714615,'amu*angstrom^2'), symmetry=1, barrier=(16.4304,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.714798,'amu*angstrom^2'), symmetry=1, barrier=(16.4346,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.714275,'amu*angstrom^2'), symmetry=1, barrier=(16.4226,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.779392,0.0687614,-6.68003e-05,3.38738e-08,-6.91089e-12,25967.6,25.8659], Tmin=(100,'K'), Tmax=(1178.56,'K')), NASAPolynomial(coeffs=[13.853,0.0243889,-1.0324e-05,1.92651e-09,-1.33937e-13,22886.1,-39.3541], Tmin=(1178.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(214.928,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = 'CC([O])=CCC=O(7461)',
    structure = SMILES('CC([O])=CCC=O'),
    E0 = (-205.918,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.20464,0.052354,-2.68813e-05,7.66363e-10,2.17582e-12,-24658.1,25.0784], Tmin=(100,'K'), Tmax=(1217.63,'K')), NASAPolynomial(coeffs=[13.9744,0.0251035,-1.14189e-05,2.21448e-09,-1.56991e-13,-28857.5,-43.517], Tmin=(1217.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-205.918,'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-O2d)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C[C]=CC=CO(6190)',
    structure = SMILES('C[C]=CC=CO'),
    E0 = (86.9448,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,180],'cm^-1')),
        HinderedRotor(inertia=(0.969167,'amu*angstrom^2'), symmetry=1, barrier=(22.2831,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.969061,'amu*angstrom^2'), symmetry=1, barrier=(22.2806,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.968674,'amu*angstrom^2'), symmetry=1, barrier=(22.2717,'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=[0.949002,0.0530584,-1.31485e-05,-3.52546e-08,2.18127e-11,10580,21.0856], Tmin=(100,'K'), Tmax=(914.215,'K')), NASAPolynomial(coeffs=[19.7873,0.00790284,-2.0751e-07,-1.0088e-10,5.90642e-15,5578.12,-76.6264], Tmin=(914.215,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(86.9448,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(Cds_S)"""),
)

species(
    label = 'CC(=O)C[C]=CO(7466)',
    structure = SMILES('CC(=O)C[C]=CO'),
    E0 = (-118.96,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,3010,987.5,1337.5,450,1655,1685,370,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,317.497,322.272],'cm^-1')),
        HinderedRotor(inertia=(0.225708,'amu*angstrom^2'), symmetry=1, barrier=(16.6924,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.227802,'amu*angstrom^2'), symmetry=1, barrier=(16.6535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.233718,'amu*angstrom^2'), symmetry=1, barrier=(16.6649,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.229647,'amu*angstrom^2'), symmetry=1, barrier=(16.6727,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.752872,0.0579818,-2.42368e-05,-1.55056e-08,1.09893e-11,-14178.9,25.246], Tmin=(100,'K'), Tmax=(1015.67,'K')), NASAPolynomial(coeffs=[18.441,0.0173621,-7.13681e-06,1.42197e-09,-1.06624e-13,-19269.9,-67.7381], Tmin=(1015.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-118.96,'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-O2d)(Cds-Cds)HH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C(=O)CC=CO(7467)',
    structure = SMILES('C=C([O])CC=CO'),
    E0 = (-196.797,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.780708,'amu*angstrom^2'), symmetry=1, barrier=(17.95,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.783625,'amu*angstrom^2'), symmetry=1, barrier=(18.0171,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.782857,'amu*angstrom^2'), symmetry=1, barrier=(17.9994,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.564706,0.0585676,-1.06256e-05,-4.62401e-08,2.75351e-11,-23529.6,26.5726], Tmin=(100,'K'), Tmax=(911.791,'K')), NASAPolynomial(coeffs=[22.8386,0.00613579,1.13491e-06,-3.70519e-10,2.38649e-14,-29473.8,-89.1514], Tmin=(911.791,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-196.797,'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(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CC(=O)CC=[C]O(7468)',
    structure = SMILES('CC(=O)CC=[C]O'),
    E0 = (-117.058,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,3010,987.5,1337.5,450,1655,1685,370,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,331.911,334.271],'cm^-1')),
        HinderedRotor(inertia=(0.00150813,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.195682,'amu*angstrom^2'), symmetry=1, barrier=(15.6055,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.197046,'amu*angstrom^2'), symmetry=1, barrier=(15.5824,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.199057,'amu*angstrom^2'), symmetry=1, barrier=(15.5856,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.975677,0.0553127,-2.65972e-05,-6.21134e-09,6.10847e-12,-13960.4,27.105], Tmin=(100,'K'), Tmax=(1074.24,'K')), NASAPolynomial(coeffs=[15.9441,0.0212482,-9.2926e-06,1.82925e-09,-1.33243e-13,-18426.7,-52.0012], Tmin=(1074.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-117.058,'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-O2d)(Cds-Cds)HH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(C=CJO)"""),
)

species(
    label = 'CC(=O)CC=C[O](7469)',
    structure = SMILES('CC(=O)CC=C[O]'),
    E0 = (-215.34,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,375,552.5,462.5,1710,467.603,467.603,467.603],'cm^-1')),
        HinderedRotor(inertia=(0.111923,'amu*angstrom^2'), symmetry=1, barrier=(17.3661,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.111923,'amu*angstrom^2'), symmetry=1, barrier=(17.3661,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.111923,'amu*angstrom^2'), symmetry=1, barrier=(17.3661,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.21199,0.0461994,4.9078e-06,-4.01418e-08,1.80587e-11,-25785.8,24.5369], Tmin=(100,'K'), Tmax=(1027.62,'K')), NASAPolynomial(coeffs=[16.4734,0.0213983,-9.40095e-06,1.90934e-09,-1.43425e-13,-30749.5,-58.3964], Tmin=(1027.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-215.34,'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-O2d)(Cds-Cds)HH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(C=COJ)"""),
)

species(
    label = 'CC(=O)C1[CH]C1O(7464)',
    structure = SMILES('CC(=O)C1[CH]C1O'),
    E0 = (-97.7067,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.43934,0.0451199,-4.25052e-06,-2.73835e-08,1.38246e-11,-11649.3,25.9958], Tmin=(100,'K'), Tmax=(990.045,'K')), NASAPolynomial(coeffs=[13.5721,0.0218751,-8.08284e-06,1.49229e-09,-1.06863e-13,-15314.9,-38.7959], Tmin=(990.045,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-97.7067,'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-O2d)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + ring(Cyclopropane) + radical(CCJCO)"""),
)

species(
    label = 'CC([C]=O)C=CO(7470)',
    structure = SMILES('CC([C]=O)C=CO'),
    E0 = (-180.101,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1855,455,950,1380,1390,370,380,2900,435,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.741698,'amu*angstrom^2'), symmetry=1, barrier=(17.0531,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.740784,'amu*angstrom^2'), symmetry=1, barrier=(17.0321,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.741434,'amu*angstrom^2'), symmetry=1, barrier=(17.047,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.741095,'amu*angstrom^2'), symmetry=1, barrier=(17.0392,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.628407,0.0637314,-4.11164e-05,-1.8989e-09,8.20629e-12,-21530.2,26.6657], Tmin=(100,'K'), Tmax=(943.985,'K')), NASAPolynomial(coeffs=[18.0893,0.0151864,-4.40708e-06,7.28067e-10,-5.09989e-14,-25960.4,-62.571], Tmin=(943.985,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-180.101,'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-O2d)CsCsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsOsH) + radical(CC(C)CJ=O)"""),
)

species(
    label = 'CC1([O])C=CC1O(7462)',
    structure = SMILES('CC1([O])C=CC1O'),
    E0 = (-20.8634,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.50533,0.0380141,2.7975e-05,-6.7276e-08,2.93458e-11,-2404.23,25.144], Tmin=(100,'K'), Tmax=(962.178,'K')), NASAPolynomial(coeffs=[16.2529,0.0182485,-5.97612e-06,1.12162e-09,-8.51245e-14,-7165.22,-55.429], Tmin=(962.178,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-20.8634,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(C=CC(C)2OJ)"""),
)

species(
    label = 'CC(=O)C=CC[O](7434)',
    structure = SMILES('CC(=O)C=CC[O]'),
    E0 = (-89.9499,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,375,552.5,462.5,1710,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,2011.99,2014.7],'cm^-1')),
        HinderedRotor(inertia=(0.248601,'amu*angstrom^2'), symmetry=1, barrier=(5.71582,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.24663,'amu*angstrom^2'), symmetry=1, barrier=(5.67051,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.246025,'amu*angstrom^2'), symmetry=1, barrier=(5.65661,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.80724,0.0558069,-7.13927e-05,7.36168e-08,-3.1659e-11,-10746.9,25.696], Tmin=(100,'K'), Tmax=(774.119,'K')), NASAPolynomial(coeffs=[0.0191784,0.0482043,-2.40274e-05,4.72192e-09,-3.33399e-13,-9965.49,37.124], Tmin=(774.119,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-89.9499,'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-O2d)HHH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + radical(CCOJ)"""),
)

species(
    label = 'CC(=O)C=[C]CO(7433)',
    structure = SMILES('CC(=O)C=[C]CO'),
    E0 = (-77.8133,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,3010,987.5,1337.5,450,1655,1685,370,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,180,3334.02],'cm^-1')),
        HinderedRotor(inertia=(0.194831,'amu*angstrom^2'), symmetry=1, barrier=(4.47955,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.197167,'amu*angstrom^2'), symmetry=1, barrier=(4.53327,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.193455,'amu*angstrom^2'), symmetry=1, barrier=(4.44792,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.600729,'amu*angstrom^2'), symmetry=1, barrier=(13.8119,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.4356,0.0628178,-8.23745e-05,7.51756e-08,-2.90003e-11,-9272.65,26.6464], Tmin=(100,'K'), Tmax=(772.173,'K')), NASAPolynomial(coeffs=[3.61456,0.0411263,-2.00264e-05,3.89723e-09,-2.73728e-13,-9298.98,18.706], Tmin=(772.173,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-77.8133,'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-O2d)HHH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + radical(Cds_S)"""),
)

species(
    label = 'CC(=O)[C]=CCO(7432)',
    structure = SMILES('CC([O])=C=CCO'),
    E0 = (-119.213,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350,350,440,435,1725,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.325631,'amu*angstrom^2'), symmetry=1, barrier=(7.4869,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.325014,'amu*angstrom^2'), symmetry=1, barrier=(7.47272,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.323296,'amu*angstrom^2'), symmetry=1, barrier=(7.43322,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.04684,0.0662527,-6.95082e-05,4.10439e-08,-9.95833e-12,-14232.7,25.7503], Tmin=(100,'K'), Tmax=(991.268,'K')), NASAPolynomial(coeffs=[10.52,0.0280262,-1.16635e-05,2.14112e-09,-1.46973e-13,-16110.8,-19.8694], Tmin=(991.268,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.213,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CO(10)(11)',
    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 = 'C4H7O_1_2(7171)',
    structure = SMILES('C[CH]C=CO'),
    E0 = (-53.7053,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,3025,407.5,1350,352.5,226.636],'cm^-1')),
        HinderedRotor(inertia=(0.285044,'amu*angstrom^2'), symmetry=1, barrier=(10.3913,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.285138,'amu*angstrom^2'), symmetry=1, barrier=(10.3912,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.708449,'amu*angstrom^2'), symmetry=1, barrier=(25.8169,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (71.0978,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.96321,0.0448423,-3.37197e-05,1.39447e-08,-2.46162e-12,-6386.12,17.3708], Tmin=(100,'K'), Tmax=(1288.78,'K')), NASAPolynomial(coeffs=[8.38579,0.0249084,-1.05189e-05,1.94326e-09,-1.33564e-13,-8041.57,-15.2438], Tmin=(1288.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-53.7053,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), label="""C4H7O_1_2""", comment="""Thermo library: CBS_QB3_1dHR"""),
)

species(
    label = 'HCOH(T)(1710)',
    structure = SMILES('[CH]O'),
    E0 = (205.906,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,403.876,3308.82],'cm^-1')),
        HinderedRotor(inertia=(0.0103144,'amu*angstrom^2'), symmetry=1, barrier=(22.7121,'kJ/mol'), semiclassical=False),
    ],
    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=[3.75938,0.0029613,8.90411e-06,-1.35016e-08,5.39816e-12,24775.6,6.76286], Tmin=(100,'K'), Tmax=(940.429,'K')), NASAPolynomial(coeffs=[5.09112,0.00321239,-9.31686e-07,1.59615e-10,-1.15729e-14,24263.5,-0.971], Tmin=(940.429,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(205.906,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(78.9875,'J/(mol*K)'), label="""HCOH(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH]=CC(C)=O(7465)',
    structure = SMILES('[CH]=CC(C)=O'),
    E0 = (120.602,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,375,552.5,462.5,1710],'cm^-1')),
        HinderedRotor(inertia=(0.223718,'amu*angstrom^2'), symmetry=1, barrier=(5.14373,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.225086,'amu*angstrom^2'), symmetry=1, barrier=(5.17517,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (69.0819,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.72572,0.0297242,-1.46437e-05,2.73924e-09,-1.34393e-13,14549.4,16.4009], Tmin=(100,'K'), Tmax=(2060.72,'K')), NASAPolynomial(coeffs=[13.6528,0.0132567,-6.10919e-06,1.09503e-09,-7.04091e-14,9038.89,-46.66], Tmin=(2060.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(120.602,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = 'C=C1OC1[CH]CO(7422)',
    structure = SMILES('C=C1OC1[CH]CO'),
    E0 = (-1.73712,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.933465,0.0481514,1.4179e-05,-6.68955e-08,3.30308e-11,-80.7424,24.9615], Tmin=(100,'K'), Tmax=(933.493,'K')), NASAPolynomial(coeffs=[21.7518,0.00812364,-5.24655e-07,4.06714e-11,-9.46511e-15,-6110.21,-85.5189], Tmin=(933.493,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-1.73712,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(methyleneoxirane) + radical(CCJCO)"""),
)

species(
    label = 'CH2CO(26)(27)',
    structure = SMILES('C=C=O'),
    E0 = (-60.8183,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2120,512.5,787.5],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-60.8183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CH2CO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH]=CCO(6223)',
    structure = SMILES('[CH]=CCO'),
    E0 = (103.446,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350],'cm^-1')),
        HinderedRotor(inertia=(0.558245,'amu*angstrom^2'), symmetry=1, barrier=(12.8352,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.558882,'amu*angstrom^2'), symmetry=1, barrier=(12.8498,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.25457,0.0421352,-6.08019e-05,5.22479e-08,-1.79007e-11,12500.9,14.1261], Tmin=(100,'K'), Tmax=(845.742,'K')), NASAPolynomial(coeffs=[5.58243,0.0195677,-8.66594e-06,1.60488e-09,-1.08868e-13,12182.2,0.0724052], Tmin=(845.742,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(103.446,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_P)"""),
)

species(
    label = 'C=C(O)[C]=CCO(7423)',
    structure = SMILES('C=C(O)[C]=CCO'),
    E0 = (-110.138,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3580,3650,1210,1345,900,1100,1685,370,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,350,440,435,1725,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.775174,'amu*angstrom^2'), symmetry=1, barrier=(17.8228,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.775508,'amu*angstrom^2'), symmetry=1, barrier=(17.8305,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.775742,'amu*angstrom^2'), symmetry=1, barrier=(17.8358,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.77546,'amu*angstrom^2'), symmetry=1, barrier=(17.8294,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.339754,0.0766289,-8.21415e-05,4.20261e-08,-7.16981e-12,-13111.1,25.5346], Tmin=(100,'K'), Tmax=(899.628,'K')), NASAPolynomial(coeffs=[16.3195,0.0181612,-5.63463e-06,8.77823e-10,-5.53956e-14,-16495.4,-52.698], Tmin=(899.628,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-110.138,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]=C(O)C=CCO(7424)',
    structure = SMILES('[CH]=C(O)C=CCO'),
    E0 = (-62.0369,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3580,3650,1210,1345,900,1100,3120,650,792.5,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,180],'cm^-1')),
        HinderedRotor(inertia=(0.701802,'amu*angstrom^2'), symmetry=1, barrier=(16.1358,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.701907,'amu*angstrom^2'), symmetry=1, barrier=(16.1382,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.70223,'amu*angstrom^2'), symmetry=1, barrier=(16.1457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.701878,'amu*angstrom^2'), symmetry=1, barrier=(16.1376,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.00548164,0.077622,-8.38364e-05,4.49828e-08,-9.24828e-12,-7308.76,27.5385], Tmin=(100,'K'), Tmax=(1266.38,'K')), NASAPolynomial(coeffs=[19.2492,0.0133083,-3.47661e-06,4.77266e-10,-2.77257e-14,-11899.6,-68.7282], Tmin=(1266.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-62.0369,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = 'C=C(O)C=[C]CO(7425)',
    structure = SMILES('C=C(O)C=[C]CO'),
    E0 = (-71.2913,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3580,3650,1210,1345,900,1100,1685,370,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,350,440,435,1725,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.631526,'amu*angstrom^2'), symmetry=1, barrier=(14.52,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.630617,'amu*angstrom^2'), symmetry=1, barrier=(14.4991,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.631121,'amu*angstrom^2'), symmetry=1, barrier=(14.5107,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.631845,'amu*angstrom^2'), symmetry=1, barrier=(14.5274,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.328338,0.0753916,-8.05094e-05,4.22025e-08,-8.13531e-12,-8437.4,26.4498], Tmin=(100,'K'), Tmax=(979.982,'K')), NASAPolynomial(coeffs=[16.8171,0.0173169,-5.74231e-06,9.48226e-10,-6.2295e-14,-12112.3,-55.0265], Tmin=(979.982,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-71.2913,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_S)"""),
)

species(
    label = 'C=C(O)C=CC[O](7427)',
    structure = SMILES('C=C(O)C=CC[O]'),
    E0 = (-83.4279,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,270.92,270.927,270.937],'cm^-1')),
        HinderedRotor(inertia=(0.255205,'amu*angstrom^2'), symmetry=1, barrier=(13.2926,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.255275,'amu*angstrom^2'), symmetry=1, barrier=(13.2929,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.255193,'amu*angstrom^2'), symmetry=1, barrier=(13.2929,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.799624,0.0671004,-6.44098e-05,3.27439e-08,-6.68785e-12,-9916.05,25.1476], Tmin=(100,'K'), Tmax=(1181.15,'K')), NASAPolynomial(coeffs=[13.5923,0.0237777,-9.39212e-06,1.69072e-09,-1.1519e-13,-12938.1,-38.6994], Tmin=(1181.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-83.4279,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(CCOJ)"""),
)

species(
    label = '[CH2]C=CC(=C)[O](7416)',
    structure = SMILES('[CH2]C=CC(=C)[O]'),
    E0 = (99.8633,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000,301.506,301.531],'cm^-1')),
        HinderedRotor(inertia=(0.349175,'amu*angstrom^2'), symmetry=1, barrier=(22.5316,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.15478,'amu*angstrom^2'), symmetry=1, barrier=(74.524,'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=[1.60392,0.0427776,-7.06827e-06,-2.71088e-08,1.55232e-11,12106.2,20.7036], Tmin=(100,'K'), Tmax=(925.173,'K')), NASAPolynomial(coeffs=[13.8391,0.015431,-4.15959e-06,6.4829e-10,-4.42362e-14,8748.68,-43.2829], Tmin=(925.173,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(99.8633,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CC=CCJ)"""),
)

species(
    label = 'C=C([O])C=CC[O](7417)',
    structure = SMILES('C=C([O])C=CC[O]'),
    E0 = (54.3769,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,350,440,435,1725,228.049,228.049,228.049,2964.37],'cm^-1')),
        HinderedRotor(inertia=(0.387588,'amu*angstrom^2'), symmetry=1, barrier=(14.3039,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.387588,'amu*angstrom^2'), symmetry=1, barrier=(14.3039,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.34185,0.0609452,-6.38806e-05,3.89658e-08,-9.95247e-12,6633.63,24.7107], Tmin=(100,'K'), Tmax=(935.551,'K')), NASAPolynomial(coeffs=[8.84339,0.0288723,-1.24575e-05,2.32235e-09,-1.60615e-13,5230,-10.9801], Tmin=(935.551,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(54.3769,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(CCOJ)"""),
)

species(
    label = 'CH2OH(22)(23)',
    structure = SMILES('[CH2]O'),
    E0 = (-28.7184,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3003.59,4000],'cm^-1')),
        HinderedRotor(inertia=(0.057913,'amu*angstrom^2'), symmetry=1, barrier=(25.9304,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (31.0339,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3467.15,'J/mol'), sigma=(3.69,'angstroms'), dipoleMoment=(1.7,'De'), 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=[4.47834,-0.0013507,2.78485e-05,-3.64869e-08,1.47907e-11,-3500.73,3.30913], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.09314,0.00594761,-2.06497e-06,3.23008e-10,-1.88126e-14,-4034.1,-1.84691], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-28.7184,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""CH2OH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH]=CC(=C)[O](7418)',
    structure = SMILES('[CH]=CC(=C)[O]'),
    E0 = (264.929,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,2950,3100,1380,975,1025,1650,180],'cm^-1')),
        HinderedRotor(inertia=(0.979636,'amu*angstrom^2'), symmetry=1, barrier=(22.5238,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.074,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.41648,0.0452197,-4.57103e-05,2.25525e-08,-4.15485e-12,31966.6,18.4199], Tmin=(100,'K'), Tmax=(1540.92,'K')), NASAPolynomial(coeffs=[13.6856,0.00610864,-5.68369e-07,-3.63413e-11,6.19928e-15,29047.6,-43.2788], Tmin=(1540.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(264.929,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C([O])C=[C]CO(7419)',
    structure = SMILES('C=C([O])C=[C]CO'),
    E0 = (66.5135,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,350,440,435,1725,252.035,252.042,252.043],'cm^-1')),
        HinderedRotor(inertia=(0.207748,'amu*angstrom^2'), symmetry=1, barrier=(9.36534,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.207769,'amu*angstrom^2'), symmetry=1, barrier=(9.3654,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.207745,'amu*angstrom^2'), symmetry=1, barrier=(9.36536,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.812588,0.0699808,-8.28111e-05,5.23006e-08,-1.30966e-11,8114.63,26.2163], Tmin=(100,'K'), Tmax=(978.18,'K')), NASAPolynomial(coeffs=[12.7183,0.021298,-8.16156e-06,1.42646e-09,-9.4944e-14,5785.34,-30.9597], Tmin=(978.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(66.5135,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_S) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2][C]=O(3723)',
    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,-8.97567e-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,-4.02477e-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(CJC=O) + radical(CsCJ=O)"""),
)

species(
    label = 'C=C([O])[C]=CCO(7420)',
    structure = SMILES('C=C([O])[C]=CCO'),
    E0 = (27.6672,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,350,440,435,1725,253.023,253.023,253.023],'cm^-1')),
        HinderedRotor(inertia=(0.282798,'amu*angstrom^2'), symmetry=1, barrier=(12.8476,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.282798,'amu*angstrom^2'), symmetry=1, barrier=(12.8476,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.282798,'amu*angstrom^2'), symmetry=1, barrier=(12.8476,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.798664,0.0714463,-8.48341e-05,5.18742e-08,-1.15924e-11,3442.07,25.396], Tmin=(100,'K'), Tmax=(795.488,'K')), NASAPolynomial(coeffs=[12.4266,0.0218011,-7.86112e-06,1.31125e-09,-8.4375e-14,1312.89,-29.7967], Tmin=(795.488,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(27.6672,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]=C([O])C=CCO(7421)',
    structure = SMILES('[CH]=C([O])C=CCO'),
    E0 = (75.7679,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3120,650,792.5,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.484305,'amu*angstrom^2'), symmetry=1, barrier=(11.1351,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.483912,'amu*angstrom^2'), symmetry=1, barrier=(11.1261,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.484171,'amu*angstrom^2'), symmetry=1, barrier=(11.132,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.67198,0.0701203,-7.90984e-05,4.63345e-08,-1.0641e-11,9235.28,26.6474], Tmin=(100,'K'), Tmax=(1070.2,'K')), NASAPolynomial(coeffs=[14.5378,0.0182956,-6.46091e-06,1.08631e-09,-7.10554e-14,6267.42,-41.188], Tmin=(1070.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(75.7679,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(Cds_P)"""),
)

species(
    label = 'OCC=C[C]1CO1(7428)',
    structure = SMILES('OC[CH]C=C1CO1'),
    E0 = (-77.2969,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.703998,0.0576671,-1.52154e-05,-3.20245e-08,1.93273e-11,-9164.48,21.923], Tmin=(100,'K'), Tmax=(947.198,'K')), NASAPolynomial(coeffs=[19.7295,0.0138753,-3.75088e-06,6.4769e-10,-4.91449e-14,-14408.4,-77.4874], Tmin=(947.198,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-77.2969,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(methyleneoxirane) + radical(C=CCJCO)"""),
)

species(
    label = 'C=C1[CH]C(CO)O1(7429)',
    structure = SMILES('C=C1[CH]C(CO)O1'),
    E0 = (-134.571,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.807106,0.0506616,1.69163e-05,-7.5527e-08,3.82563e-11,-16051.9,18.8726], Tmin=(100,'K'), Tmax=(906.539,'K')), NASAPolynomial(coeffs=[22.313,0.00797217,1.17514e-06,-4.29412e-10,2.86792e-14,-22096.1,-94.6016], Tmin=(906.539,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-134.571,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(2methyleneoxetane) + radical(C=CCJCO)"""),
)

species(
    label = '[CH2]C=CC(=C)OO(7430)',
    structure = SMILES('[CH2]C=CC(=C)OO'),
    E0 = (86.5533,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000,350,440,435,1725,710.719],'cm^-1')),
        HinderedRotor(inertia=(0.544228,'amu*angstrom^2'), symmetry=1, barrier=(12.5129,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.1323,'amu*angstrom^2'), symmetry=1, barrier=(26.0337,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(4.667,'amu*angstrom^2'), symmetry=1, barrier=(107.303,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(4.64898,'amu*angstrom^2'), symmetry=1, barrier=(106.889,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.820249,0.0634873,-5.3216e-05,2.33015e-08,-4.11446e-12,10529.8,26.062], Tmin=(100,'K'), Tmax=(1351.85,'K')), NASAPolynomial(coeffs=[14.1885,0.0239315,-9.3246e-06,1.6561e-09,-1.11484e-13,6915.44,-42.4619], Tmin=(1351.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(86.5533,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CC=CCJ)"""),
)

species(
    label = 'O=C1CC1[CH]CO(7431)',
    structure = SMILES('O=C1CC1[CH]CO'),
    E0 = (-11.4487,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.08908,0.0568456,-3.89168e-05,9.59843e-09,6.59812e-13,-1265.98,26.5372], Tmin=(100,'K'), Tmax=(1041,'K')), NASAPolynomial(coeffs=[12.8519,0.0238117,-8.84567e-06,1.56559e-09,-1.06791e-13,-4374.13,-33.8503], Tmin=(1041,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-11.4487,'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-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsCs) + ring(cyclopropanone) + radical(CCJCO)"""),
)

species(
    label = 'O=C1[CH]C(CO)C1(7435)',
    structure = SMILES('O=C1[CH]C(CO)C1'),
    E0 = (-146.45,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.74782,0.0343391,3.16627e-05,-6.42669e-08,2.64523e-11,-17519.2,23.9017], Tmin=(100,'K'), Tmax=(981.687,'K')), NASAPolynomial(coeffs=[13.3984,0.0238778,-8.90418e-06,1.68644e-09,-1.2379e-13,-21590,-41.1736], Tmin=(981.687,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-146.45,'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-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsCs) + ring(Cyclobutanone) + radical(CCJC=O)"""),
)

species(
    label = 'O=[C]CC=CCO(7436)',
    structure = SMILES('O=[C]CC=CCO'),
    E0 = (-122.34,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1855,455,950,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,381.448,381.449],'cm^-1')),
        HinderedRotor(inertia=(0.00115862,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0970991,'amu*angstrom^2'), symmetry=1, barrier=(10.0256,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0970982,'amu*angstrom^2'), symmetry=1, barrier=(10.0257,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0970984,'amu*angstrom^2'), symmetry=1, barrier=(10.0256,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.38872,0.053032,-3.49004e-05,1.06921e-08,-1.29664e-12,-14616.7,27.4364], Tmin=(100,'K'), Tmax=(1891.16,'K')), NASAPolynomial(coeffs=[16.4144,0.0212515,-9.69346e-06,1.80632e-09,-1.22006e-13,-20300,-54.6281], Tmin=(1891.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-122.34,'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-O2d)(Cds-Cds)HH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(CCCJ=O)"""),
)

species(
    label = 'CH2(17)(18)',
    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 = 'O=[C]C=CCO(7437)',
    structure = SMILES('O=C=C[CH]CO'),
    E0 = (-144.594,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2120,512.5,787.5,3615,1277.5,1000,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350,395.212,395.898],'cm^-1')),
        HinderedRotor(inertia=(0.128478,'amu*angstrom^2'), symmetry=1, barrier=(14.0187,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.09918,'amu*angstrom^2'), symmetry=1, barrier=(25.2723,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.71738,'amu*angstrom^2'), symmetry=1, barrier=(71.0975,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.0813,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.62616,0.0533103,-5.33187e-05,2.88065e-08,-6.39437e-12,-17306.1,19.2416], Tmin=(100,'K'), Tmax=(1074.61,'K')), NASAPolynomial(coeffs=[9.97609,0.0222293,-9.93385e-06,1.89123e-09,-1.32682e-13,-19100.6,-21.6427], Tmin=(1074.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-144.594,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cdd-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-(Cdd-O2d)CsH) + radical(C=CCJCO)"""),
)

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

species(
    label = '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 = 'Ar(8)',
    structure = SMILES('[Ar]'),
    E0 = (-6.19426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,-745,4.3663], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,-745,4.3663], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.19426,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ar""", comment="""Thermo library: BurkeH2O2"""),
)

transitionState(
    label = 'TS1',
    E0 = (9.99173,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (30.2688,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-17.2696,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (236.589,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (125.604,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (143.697,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (131.912,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (319.523,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (183.595,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (187.333,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (223.886,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (181.507,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (237.66,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-31.6308,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-15.1094,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (26.6179,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-62.8551,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-92.6712,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-131.627,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (3.56544,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-125.83,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (280.198,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (-83.784,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (329.95,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (15.7644,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (-76.6001,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (32.311,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (-99.8612,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (-1.71477,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (14.6645,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (-20.8634,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (21.9757,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (61.5417,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (28.0642,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (-93.2967,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (264.304,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (326.509,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (-1.73712,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (55.398,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (31.8394,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (130.092,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (-26.9827,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (-70.9123,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (-10.8273,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (128.235,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (266.169,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (237.307,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS48',
    E0 = (134.874,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS49',
    E0 = (278.306,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS50',
    E0 = (263.631,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS51',
    E0 = (243.656,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS52',
    E0 = (288.018,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS53',
    E0 = (15.2076,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS54',
    E0 = (-48.3187,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS55',
    E0 = (154.753,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS56',
    E0 = (324.151,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS57',
    E0 = (-11.4487,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS58',
    E0 = (32.6662,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS59',
    E0 = (-33.5047,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS60',
    E0 = (3.56248,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS61',
    E0 = (-48.3187,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS62',
    E0 = (123.261,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS63',
    E0 = (236.969,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction29',
    reactants = ['CH3(15)(16)', 'O=C=CC=CO(5155)'],
    products = ['S(245)(244)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(8.04e+06,'cm^3/(mol*s)'), n=1.68, Ea=(54.1828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cdd_Od;CsJ-HHH] for rate rule [Ck_O;CsJ-HHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction51',
    reactants = ['H(3)(3)', 'CC(=O)C=C=CO(7463)'],
    products = ['S(245)(244)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1096.48,'m^3/(mol*s)'), n=1.64853, Ea=(13.1843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ca_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction50',
    reactants = ['H(3)(3)', 'S(247)(246)'],
    products = ['S(245)(244)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(373000,'cm^3/(mol*s)'), n=2.53, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2834 used for Od_CO-CdH;HJ
Exact match found for rate rule [Od_CO-CdH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction35',
    reactants = ['OH(5)(5)', '[CH]=CC=C(C)[O](7452)'],
    products = ['S(245)(244)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(3.44289e+07,'m^3/(mol*s)'), n=0.0225, Ea=(0.0523,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cd_pri_rad] + [O_pri_rad;Y_rad] for rate rule [O_pri_rad;Cd_pri_rad]
Euclidian distance = 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction36',
    reactants = ['H(3)(3)', 'CC([O])=CC=C[O](7453)'],
    products = ['S(245)(244)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(7e+11,'cm^3/(mol*s)'), n=0.493, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2500,'K'), comment="""From training reaction 25 used for H_rad;O_rad/OneDe
Exact match found for rate rule [H_rad;O_rad/OneDe]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.2 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction37',
    reactants = ['CH3(15)(16)', '[O][C]=CC=CO(5156)'],
    products = ['S(245)(244)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(1.34468e+07,'m^3/(mol*s)'), n=0.0549843, Ea=(0.0928142,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C_methyl]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction38',
    reactants = ['H(3)(3)', '[CH2]C([O])=CC=CO(5157)'],
    products = ['S(245)(244)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(3.156e+12,'cm^3/(mol*s)'), n=0.461, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 15 used for C_rad/H2/Cd;H_rad
Exact match found for rate rule [C_rad/H2/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction39',
    reactants = ['CHCHOH(49)(49)', '[CH]=C(C)[O](3732)'],
    products = ['S(245)(244)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;Cd_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction40',
    reactants = ['H(3)(3)', 'CC([O])=[C]C=CO(7454)'],
    products = ['S(245)(244)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(5.78711e+07,'m^3/(mol*s)'), n=0.0433333, Ea=(0.458029,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction41',
    reactants = ['H(3)(3)', 'CC([O])=C[C]=CO(7455)'],
    products = ['S(245)(244)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction42',
    reactants = ['H(3)(3)', 'CC([O])=CC=[C]O(7456)'],
    products = ['S(245)(244)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction55',
    reactants = ['CH3CO(55)(54)', '[CH]=C[CH]O(3569)'],
    products = ['S(245)(244)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.53107e+07,'m^3/(mol*s)'), n=-0.133333, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CO_rad/NonDe] for rate rule [Cd_rad;CO_rad/NonDe]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction45',
    reactants = ['CH2(S)(21)(22)', '[O]C=CC=CO(7459)'],
    products = ['S(245)(244)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H]
Euclidian distance = 0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction28',
    reactants = ['S(245)(244)'],
    products = ['CC1=CC([CH]O)O1(7447)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1e+10,'s^-1'), n=0, Ea=(196.02,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5_SD_D;doublebond_intra_HNd_pri;radadd_intra] for rate rule [R5_SD_D;doublebond_intra_HNd_pri;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction30',
    reactants = ['C=C(O)C=C[CH]O(7426)'],
    products = ['S(245)(244)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(5.4947e+07,'s^-1'), n=1.58167, Ea=(202.575,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_2Cd;C_rad_out_2H;XH_out] for rate rule [R3H_SS_2Cd;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction31',
    reactants = ['CC(O)=[C]C=CO(7448)'],
    products = ['S(245)(244)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.28371e+09,'s^-1'), n=1.0541, Ea=(193.078,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleDe_Cd;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleDe_Cd;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction32',
    reactants = ['CC(O)=C[C]=CO(7449)'],
    products = ['S(245)(244)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.11e+08,'s^-1'), n=1.1915, Ea=(103.605,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R4H_SDS;Cd_rad_out_Cd;XH_out] for rate rule [R4H_SDS;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction33',
    reactants = ['CC(O)=CC=[C]O(7450)'],
    products = ['S(245)(244)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(136000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_DSMS;Cd_rad_out_single;XH_out] for rate rule [R5H_DSMS;Cd_rad_out_singleNd;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction34',
    reactants = ['CC(O)=CC=C[O](7451)'],
    products = ['S(245)(244)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(14790.5,'s^-1'), n=1.91656, Ea=(92.3659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6H;O_rad_out;XH_out] + [R6H_SMSMS;Y_rad_out;XH_out] for rate rule [R6H_SMSMS;O_rad_out;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction43',
    reactants = ['S(245)(244)'],
    products = ['C[C]1OC1C=CO(7457)'],
    transitionState = 'TS20',
    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] for rate rule [R3_D;doublebond_intra_secNd_HCd;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction44',
    reactants = ['S(245)(244)'],
    products = ['CC1=C[CH]C(O)O1(7458)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(2.96016e+10,'s^-1'), n=0.2756, Ea=(101.82,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SD_D;doublebond_intra_pri_HNd;radadd_intra] for rate rule [R5_SD_D;doublebond_intra_pri_HNd_O;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction46',
    reactants = ['[CH]=CC=C(C)OO(7460)'],
    products = ['S(245)(244)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(9.91772e+09,'s^-1'), n=0, Ea=(65.2704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4OOH;Y_rad_out] for rate rule [R4OOH_DSD;Cd_rad_out_H]
Euclidian distance = 2.2360679775
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction47',
    reactants = ['S(245)(244)'],
    products = ['CC([O])=CCC=O(7461)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(605.045,'s^-1'), n=2.96, Ea=(143.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_H;R_O_H]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction48',
    reactants = ['O(4)(4)', 'C[C]=CC=CO(6190)'],
    products = ['S(245)(244)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction59',
    reactants = ['CC(=O)C[C]=CO(7466)'],
    products = ['S(245)(244)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.82494e+10,'s^-1'), n=0.9, Ea=(134.725,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/OneDe] for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/CO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction60',
    reactants = ['[CH2]C(=O)CC=CO(7467)'],
    products = ['S(245)(244)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(0.00568695,'s^-1'), n=4.30267, Ea=(120.197,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS;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 = 'reaction61',
    reactants = ['CC(=O)CC=[C]O(7468)'],
    products = ['S(245)(244)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1.182e+10,'s^-1'), n=0.86, Ea=(149.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleNd;Cs_H_out_1H] for rate rule [R3H_DS;Cd_rad_out_singleNd;Cs_H_out_H/CO]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction62',
    reactants = ['CC(=O)CC=C[O](7469)'],
    products = ['S(245)(244)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(2.30755e+06,'s^-1'), n=1.805, Ea=(115.478,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SDS;Y_rad_out;Cs_H_out_H/OneDe] for rate rule [R4H_SDS;O_rad_out;Cs_H_out_H/CO]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction56',
    reactants = ['S(245)(244)'],
    products = ['CC(=O)C1[CH]C1O(7464)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_pri_HDe;radadd_intra_cs] for rate rule [R3_D;doublebond_intra_pri_HCO;radadd_intra_csHO]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction63',
    reactants = ['CC([C]=O)C=CO(7470)'],
    products = ['S(245)(244)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(5.59192e+09,'s^-1'), n=1.025, Ea=(194.765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HC)CJ;CJ;CH3]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction49',
    reactants = ['S(245)(244)'],
    products = ['CC1([O])C=CC1O(7462)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1e+10,'s^-1'), n=0, Ea=(206.787,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SD;multiplebond_intra;radadd_intra_csHNd] for rate rule [R5_SD_CO;carbonylbond_intra_Nd;radadd_intra_csHNd]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic
Ea raised from 203.0 to 206.8 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction52',
    reactants = ['CC(=O)C=CC[O](7434)'],
    products = ['S(245)(244)'],
    transitionState = 'TS32',
    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 = 'reaction53',
    reactants = ['CC(=O)C=[C]CO(7433)'],
    products = ['S(245)(244)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(1.89098e+10,'s^-1'), n=0.9884, Ea=(139.355,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_Cd;Cs_H_out_1H] for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/NonDeO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction54',
    reactants = ['CC(=O)[C]=CCO(7432)'],
    products = ['S(245)(244)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(1.47715e+10,'s^-1'), n=0.8, Ea=(147.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_single;Cs_H_out_1H] for rate rule [R3H_DS;Cd_rad_out_singleDe;Cs_H_out_H/NonDeO]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction23',
    reactants = ['S(244)(243)'],
    products = ['S(245)(244)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(423178,'s^-1'), n=1.77, Ea=(78.0316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSMS;C_rad_out_2H;Cs_H_out] for rate rule [R5H_SSMS;C_rad_out_2H;Cs_H_out_H/NonDeO]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction57',
    reactants = ['CO(10)(11)', 'C4H7O_1_2(7171)'],
    products = ['S(245)(244)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(538,'cm^3/(mol*s)'), n=3.29, Ea=(437.228,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;R_R'] for rate rule [CO;C_methyl_Cd_pri]
Euclidian distance = 2.0
family: 1,2_Insertion_CO"""),
)

reaction(
    label = 'reaction58',
    reactants = ['HCOH(T)(1710)', '[CH]=CC(C)=O(7465)'],
    products = ['S(245)(244)'],
    transitionState = 'TS37',
    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_pri_rad;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction10',
    reactants = ['S(244)(243)'],
    products = ['C=C1OC1[CH]CO(7422)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(1.68e+09,'s^-1'), n=0.84, Ea=(169.591,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_HNd_pri;radadd_intra] for rate rule [R4_S_(Cd)_D;doublebond_intra_HNd_pri;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic
Ea raised from 167.5 to 169.6 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction1',
    reactants = ['CH2CO(26)(27)', '[CH]=CCO(6223)'],
    products = ['S(244)(243)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(0.0131003,'m^3/(mol*s)'), n=2.40999, Ea=(12.7705,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;CdsJ-H] for rate rule [Ck_O;CdsJ-H]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C=C(O)[C]=CCO(7423)'],
    products = ['S(244)(243)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(2.4115e+09,'s^-1'), n=1.00333, Ea=(141.977,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;Cd_rad_out_Cd;XH_out] for rate rule [R3H_SS_2Cd;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]=C(O)C=CCO(7424)'],
    products = ['S(244)(243)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C=C(O)C=[C]CO(7425)'],
    products = ['S(244)(243)'],
    transitionState = 'TS42',
    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 = 'reaction14',
    reactants = ['S(244)(243)'],
    products = ['C=C(O)C=C[CH]O(7426)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(2.22e+06,'s^-1'), n=1.64, Ea=(100.416,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SS(D)MS;Y_rad_out;Cs_H_out] for rate rule [R5H_SS(D)MS;O_rad_out;Cs_H_out_H/NonDeO]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C=C(O)C=CC[O](7427)'],
    products = ['S(244)(243)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(1.33753e+06,'s^-1'), n=1.02312, Ea=(72.6006,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H;O_rad_out;XH_out] for rate rule [R6H_RSMSR;O_rad_out;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction2',
    reactants = ['OH(5)(5)', '[CH2]C=CC(=C)[O](7416)'],
    products = ['S(244)(243)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(7.7e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(400,'K'), comment="""Estimated using template [O_pri_rad;C_pri_rad] for rate rule [O_pri_rad;C_rad/H2/Cd]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)(3)', 'C=C([O])C=CC[O](7417)'],
    products = ['S(244)(243)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(5.21063e+06,'m^3/(mol*s)'), n=0.156446, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction4',
    reactants = ['CH2OH(22)(23)', '[CH]=CC(=C)[O](7418)'],
    products = ['S(244)(243)'],
    transitionState = 'TS47',
    kinetics = Arrhenius(A=(6.41031e+09,'m^3/(mol*s)'), n=-0.9855, Ea=(1.09644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cd_rad] for rate rule [C_rad/H2/O;Cd_pri_rad]
Euclidian distance = 1.41421356237
family: R_Recombination"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)(3)', '[CH2]C([O])=CC=CO(5157)'],
    products = ['S(244)(243)'],
    transitionState = 'TS48',
    kinetics = Arrhenius(A=(1.59671e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;H_rad] for rate rule [C_rad/H/OneDeO;H_rad]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction6',
    reactants = ['H(3)(3)', 'C=C([O])C=[C]CO(7419)'],
    products = ['S(244)(243)'],
    transitionState = 'TS49',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2][C]=O(3723)', '[CH]=CCO(6223)'],
    products = ['S(244)(243)'],
    transitionState = 'TS50',
    kinetics = Arrhenius(A=(3.88428e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction8',
    reactants = ['H(3)(3)', 'C=C([O])[C]=CCO(7420)'],
    products = ['S(244)(243)'],
    transitionState = 'TS51',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction9',
    reactants = ['H(3)(3)', '[CH]=C([O])C=CCO(7421)'],
    products = ['S(244)(243)'],
    transitionState = 'TS52',
    kinetics = Arrhenius(A=(5.78711e+07,'m^3/(mol*s)'), n=0.0433333, Ea=(0.458029,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction16',
    reactants = ['S(244)(243)'],
    products = ['OCC=C[C]1CO1(7428)'],
    transitionState = 'TS53',
    kinetics = Arrhenius(A=(5.92717e+11,'s^-1'), n=0.412677, Ea=(186.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra;radadd_intra] for rate rule [R3_D;doublebond_intra_secDe_2H;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction17',
    reactants = ['S(244)(243)'],
    products = ['C=C1[CH]C(CO)O1(7429)'],
    transitionState = 'TS54',
    kinetics = Arrhenius(A=(1.61e+08,'s^-1'), n=0.96, Ea=(123.01,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [R4_S_D;doublebond_intra_pri_HNd_Cs;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]C=CC(=C)OO(7430)'],
    products = ['S(244)(243)'],
    transitionState = 'TS55',
    kinetics = Arrhenius(A=(1.12e+10,'s^-1'), n=0, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4OOH;C_rad_out_2H] for rate rule [R4OOH_SDS;C_rad_out_2H]
Euclidian distance = 1.0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['O(4)(4)', 'C5H7O(237)(236)'],
    products = ['S(244)(243)'],
    transitionState = 'TS56',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/OneDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['S(244)(243)'],
    products = ['O=C1CC1[CH]CO(7431)'],
    transitionState = 'TS57',
    kinetics = Arrhenius(A=(1.68e+09,'s^-1'), n=0.84, Ea=(159.88,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_HNd_pri;radadd_intra_cs2H] for rate rule [R4_S_(CO)_D;doublebond_intra_HNd_pri;radadd_intra_cs2H]
Euclidian distance = 2.0
family: Intra_R_Add_Exocyclic
Ea raised from 158.5 to 159.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction21',
    reactants = ['CC(=O)[C]=CCO(7432)'],
    products = ['S(244)(243)'],
    transitionState = 'TS58',
    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="""Estimated using an average for rate rule [R3H_SS;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction22',
    reactants = ['CC(=O)C=[C]CO(7433)'],
    products = ['S(244)(243)'],
    transitionState = 'TS59',
    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_single;Cs_H_out] for rate rule [R4H_DSS;Cd_rad_out_Cs;Cs_H_out_2H]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction24',
    reactants = ['CC(=O)C=CC[O](7434)'],
    products = ['S(244)(243)'],
    transitionState = 'TS60',
    kinetics = Arrhenius(A=(4.68e+09,'s^-1'), n=0, Ea=(93.5124,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R6H;O_rad_out;Cs_H_out_2H] for rate rule [R6H_RSMSR;O_rad_out;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction25',
    reactants = ['S(244)(243)'],
    products = ['O=C1[CH]C(CO)C1(7435)'],
    transitionState = 'TS61',
    kinetics = Arrhenius(A=(1.61e+08,'s^-1'), n=0.96, Ea=(123.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [R4_S_D;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction26',
    reactants = ['O=[C]CC=CCO(7436)'],
    products = ['S(244)(243)'],
    transitionState = 'TS62',
    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 = 'reaction27',
    reactants = ['CH2(17)(18)', 'O=[C]C=CCO(7437)'],
    products = ['S(244)(243)'],
    transitionState = 'TS63',
    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 [CO_rad/OneDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '616',
    isomers = [
        'S(244)(243)',
        'S(245)(244)',
    ],
    reactants = [
        ('H(3)(3)', 'S(247)(246)'),
        ('O(4)(4)', 'C5H7O(237)(236)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '616',
    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,
)

