species(
    label = '[CH]=C(O)C(=C)[O](1109)',
    structure = SMILES('[CH]=C(O)C(=C)[O]'),
    E0 = (51.0364,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([325,375,415,465,420,450,1700,1750,3120,650,792.5,1650,3615,1277.5,1000,2950,3100,1380,975,1025,1650,180],'cm^-1')),
        HinderedRotor(inertia=(0.943723,'amu*angstrom^2'), symmetry=1, barrier=(21.698,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.945437,'amu*angstrom^2'), symmetry=1, barrier=(21.7374,'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=[0.402498,0.0677956,-8.41561e-05,4.81702e-08,-1.01258e-11,6277.59,21.29], Tmin=(100,'K'), Tmax=(1347.27,'K')), NASAPolynomial(coeffs=[19.124,0.00123139,2.17933e-06,-6.0043e-10,4.66833e-14,2229.55,-70.9127], Tmin=(1347.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(51.0364,'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(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(Cds_P)"""),
)

species(
    label = 'HCCOH(50)',
    structure = SMILES('C#CO'),
    E0 = (80.0402,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3615,1277.5,1000,287.694,287.7,1588.42],'cm^-1')),
        HinderedRotor(inertia=(0.002037,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.05541,0.0252003,-3.80822e-05,3.09891e-08,-9.898e-12,9768.72,12.2272], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[6.3751,0.00549429,-1.88137e-06,2.93804e-10,-1.71772e-14,8932.78,-8.24498], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(80.0402,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""HCCOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CH2CO(28)',
    structure = SMILES('C=C=O'),
    E0 = (-60.8183,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2120,512.5,787.5],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-60.8183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CH2CO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]C1([O])C=C1O(8571)',
    structure = SMILES('[CH2]C1([O])C=C1O'),
    E0 = (271.922,'kJ/mol'),
    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=[1.12522,0.0527213,-3.65509e-05,-2.97497e-09,8.24313e-12,32817.8,19.3394], Tmin=(100,'K'), Tmax=(949.501,'K')), NASAPolynomial(coeffs=[18.6005,0.00457466,-7.30337e-07,1.28182e-10,-1.29848e-14,28351,-70.1096], Tmin=(949.501,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(271.922,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsOs) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cyclopropene) + radical(CC(C)2OJ) + radical(CJC(C)2O)"""),
)

species(
    label = 'C=[C][O](173)',
    structure = SMILES('[CH2][C]=O'),
    E0 = (160.185,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,539.612,539.669],'cm^-1')),
        HinderedRotor(inertia=(0.000578908,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.39563,0.0101365,2.30741e-06,-8.97566e-09,3.68242e-12,19290.3,10.0703], Tmin=(100,'K'), Tmax=(1068.9,'K')), NASAPolynomial(coeffs=[6.35055,0.00638951,-2.69368e-06,5.4221e-10,-4.02476e-14,18240.9,-6.33602], Tmin=(1068.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.185,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CsCJ=O) + radical(CJC=O)"""),
)

species(
    label = '[CH]=[C]O(172)',
    structure = SMILES('[CH]=[C]O'),
    E0 = (348.31,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3120,650,792.5,1650,1058.91,1059.8],'cm^-1')),
        HinderedRotor(inertia=(0.315045,'amu*angstrom^2'), symmetry=1, barrier=(7.24351,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.22339,0.0198737,-3.18466e-05,3.10436e-08,-1.17427e-11,41917.3,13.7606], Tmin=(100,'K'), Tmax=(829.31,'K')), NASAPolynomial(coeffs=[3.78101,0.0111997,-5.33323e-06,1.02849e-09,-7.13893e-14,42030.6,12.4155], Tmin=(829.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(348.31,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(Cds_P) + radical(C=CJO)"""),
)

species(
    label = 'OH(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 = 'C#CC(=C)[O](5814)',
    structure = SMILES('C#CC(=C)[O]'),
    E0 = (194.619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2175,525,750,770,3400,2100,2950,3100,1380,975,1025,1650,180],'cm^-1')),
        HinderedRotor(inertia=(1.54183,'amu*angstrom^2'), symmetry=1, barrier=(35.4498,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (67.066,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.75327,0.039898,-3.953e-05,1.90722e-08,-3.46978e-12,23496.3,15.7033], Tmin=(100,'K'), Tmax=(1523.18,'K')), NASAPolynomial(coeffs=[12.8231,0.00584999,-1.09822e-06,1.05908e-10,-4.70765e-15,20701.5,-40.4651], Tmin=(1523.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(194.619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C([O])C(=C)[O](1073)',
    structure = SMILES('C=C([O])C(=C)[O]'),
    E0 = (-58.255,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([325,375,415,465,420,450,1700,1750,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.74776,'amu*angstrom^2'), symmetry=1, barrier=(17.1925,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4088.81,'J/mol'), sigma=(6.45843,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=638.66 K, Pc=34.44 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.997607,0.0584394,-6.83662e-05,3.90436e-08,-8.38063e-12,-6891.8,19.5611], Tmin=(100,'K'), Tmax=(1280.24,'K')), NASAPolynomial(coeffs=[15.401,0.00708442,-7.52352e-07,-4.1362e-11,8.63622e-15,-10059.1,-51.4517], Tmin=(1280.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-58.255,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH]=C(O)C(=[CH])O(8572)',
    structure = SMILES('[CH]=C(O)C(=[CH])O'),
    E0 = (160.328,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([325,375,415,465,420,450,1700,1750,3580,3650,1210,1345,900,1100,3115,3125,620,680,785,800,1600,1700],'cm^-1')),
        HinderedRotor(inertia=(1.03003,'amu*angstrom^2'), symmetry=1, barrier=(23.6824,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.02805,'amu*angstrom^2'), symmetry=1, barrier=(23.637,'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=[-0.196411,0.0771952,-0.000100091,5.74751e-08,-1.19418e-11,19447.1,21.6463], Tmin=(100,'K'), Tmax=(1386.51,'K')), NASAPolynomial(coeffs=[22.714,-0.00442765,5.01132e-06,-1.13791e-09,8.30557e-14,14586.6,-90.9874], Tmin=(1386.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.328,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C([O])C(=C)O(4587)',
    structure = SMILES('[CH]=C([O])C(=C)O'),
    E0 = (51.0364,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([325,375,415,465,420,450,1700,1750,3120,650,792.5,1650,3615,1277.5,1000,2950,3100,1380,975,1025,1650,180],'cm^-1')),
        HinderedRotor(inertia=(0.943723,'amu*angstrom^2'), symmetry=1, barrier=(21.698,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.945437,'amu*angstrom^2'), symmetry=1, barrier=(21.7374,'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=[0.402498,0.0677956,-8.41561e-05,4.81702e-08,-1.01258e-11,6277.59,21.29], Tmin=(100,'K'), Tmax=(1347.27,'K')), NASAPolynomial(coeffs=[19.124,0.00123139,2.17933e-06,-6.0043e-10,4.66833e-14,2229.55,-70.9127], Tmin=(1347.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(51.0364,'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(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH]=C(O)[C]1CO1(8573)',
    structure = SMILES('[CH]C(O)=C1CO1'),
    E0 = (144.385,'kJ/mol'),
    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=[1.32666,0.0403409,1.98491e-05,-7.21259e-08,3.58827e-11,17479,18.0416], Tmin=(100,'K'), Tmax=(909.928,'K')), NASAPolynomial(coeffs=[21.1996,0.00182159,2.83367e-06,-6.70209e-10,4.33331e-14,11840.5,-87.0686], Tmin=(909.928,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(144.385,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(methyleneoxirane) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[O][C]1CC=C1O(8574)',
    structure = SMILES('[O]C1C[CH]C=1O'),
    E0 = (53.0573,'kJ/mol'),
    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=[1.94047,0.0249874,4.64903e-05,-9.57353e-08,4.37626e-11,6474.47,20.8061], Tmin=(100,'K'), Tmax=(910.375,'K')), NASAPolynomial(coeffs=[20.5746,-0.00345299,5.30907e-06,-1.10545e-09,7.1103e-14,867.398,-79.5043], Tmin=(910.375,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.0573,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene) + radical(CCJCO) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C1OC=C1O(8575)',
    structure = SMILES('C=C1OC=C1O'),
    E0 = (-105.138,'kJ/mol'),
    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=[1.66427,0.0362792,9.29927e-06,-5.33292e-08,2.76312e-11,-12547,14.0797], Tmin=(100,'K'), Tmax=(912.335,'K')), NASAPolynomial(coeffs=[18.9952,0.000242198,2.86897e-06,-6.3637e-10,4.07702e-14,-17371.9,-77.0537], Tmin=(912.335,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-105.138,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Oxetene)"""),
)

species(
    label = '[CH]=[C]C(=C)OO(8576)',
    structure = SMILES('[CH]=C=C([CH2])OO'),
    E0 = (370.032,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,540,610,2055,3120,650,792.5,1650,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.541771,'amu*angstrom^2'), symmetry=1, barrier=(12.4564,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.1454,'amu*angstrom^2'), symmetry=1, barrier=(26.3351,'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=[1.34194,0.059613,-8.04994e-05,5.74362e-08,-1.61027e-11,44599.2,22.9832], Tmin=(100,'K'), Tmax=(890.808,'K')), NASAPolynomial(coeffs=[10.9103,0.0160544,-6.15268e-06,1.04794e-09,-6.76425e-14,42918,-21.9399], Tmin=(890.808,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(370.032,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'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-CdsHH) + group(Cdd-CdsCds) + radical(C=C=CJ) + radical(C=C(O)CJ)"""),
)

species(
    label = 'O(4)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-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 = '[CH]=C(O)[C]=C(8482)',
    structure = SMILES('[CH]C(O)=C=C'),
    E0 = (302.828,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,540,610,2055,3615,1277.5,1000,2950,3100,1380,975,1025,1650,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(2.06322,'amu*angstrom^2'), symmetry=1, barrier=(47.4376,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.0627,'amu*angstrom^2'), symmetry=1, barrier=(47.4255,'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=[1.70935,0.0420531,-1.76635e-05,-1.33767e-08,1.01044e-11,36511.9,17.4136], Tmin=(100,'K'), Tmax=(934.463,'K')), NASAPolynomial(coeffs=[13.5123,0.01244,-3.69296e-06,6.01951e-10,-4.15644e-14,33393.1,-43.6136], Tmin=(934.463,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(302.828,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH]=C([O])C(C)=O(4593)',
    structure = SMILES('[CH]C(=O)C(C)=O'),
    E0 = (99.1607,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,365,385,505,600,445,480,1700,1720,180,840.229,844.262,844.296],'cm^-1')),
        HinderedRotor(inertia=(0.00591424,'amu*angstrom^2'), symmetry=1, barrier=(2.99067,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.132018,'amu*angstrom^2'), symmetry=1, barrier=(3.03535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.13204,'amu*angstrom^2'), symmetry=1, barrier=(3.03587,'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=[2.19372,0.0419031,-3.47657e-05,1.53656e-08,-2.88873e-12,11989.4,19.8118], Tmin=(100,'K'), Tmax=(1213.45,'K')), NASAPolynomial(coeffs=[8.14222,0.0222942,-1.0526e-05,2.04821e-09,-1.44997e-13,10545.8,-10.0371], Tmin=(1213.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(99.1607,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs) + radical(CCJ2_triplet)"""),
)

species(
    label = '[CH2][C]1OC=C1O(8577)',
    structure = SMILES('[CH2]C1O[CH]C=1O'),
    E0 = (101.313,'kJ/mol'),
    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=[1.07743,0.0443563,8.03914e-06,-6.80693e-08,3.70076e-11,12309.2,18.7626], Tmin=(100,'K'), Tmax=(900.905,'K')), NASAPolynomial(coeffs=[25.4609,-0.00986355,8.335e-06,-1.70348e-09,1.14004e-13,5722.64,-108.501], Tmin=(900.905,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(101.313,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene) + radical(CCsJOC(O)) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH]=C(O)C[C]=O(1113)',
    structure = SMILES('[CH]=C(O)C[C]=O'),
    E0 = (99.3594,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1855,455,950,3615,1277.5,1000,3120,650,792.5,1650,350,440,435,1725],'cm^-1')),
        HinderedRotor(inertia=(0.745821,'amu*angstrom^2'), symmetry=1, barrier=(17.1479,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.746095,'amu*angstrom^2'), symmetry=1, barrier=(17.1542,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.746134,'amu*angstrom^2'), symmetry=1, barrier=(17.1551,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3870.22,'J/mol'), sigma=(6.17892,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=604.52 K, Pc=37.23 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.42924,0.0463933,-2.86502e-05,-3.82076e-09,6.35066e-12,12051.7,22.1726], Tmin=(100,'K'), Tmax=(1008.44,'K')), NASAPolynomial(coeffs=[16.6794,0.00759439,-3.20365e-06,6.86755e-10,-5.46871e-14,7873,-56.9971], Tmin=(1008.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(99.3594,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(CCCJ=O)"""),
)

species(
    label = 'O=C1CC=C1O(8527)',
    structure = SMILES('O=C1CC=C1O'),
    E0 = (-167.516,'kJ/mol'),
    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=[2.14026,0.0237327,3.77803e-05,-6.97931e-08,2.83812e-11,-20065.3,14.6175], Tmin=(100,'K'), Tmax=(995.808,'K')), NASAPolynomial(coeffs=[16.1717,0.00957368,-4.46273e-06,1.04656e-09,-8.78455e-14,-24952.3,-63.5235], Tmin=(995.808,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-167.516,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + ring(Cyclobutene)"""),
)

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

species(
    label = '[CH]=C(O)[C]=O(8513)',
    structure = SMILES('[CH]=C(O)[C]=O'),
    E0 = (119.822,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3120,650,792.5,1650,3615,1277.5,1000,1855,455,950],'cm^-1')),
        HinderedRotor(inertia=(1.04251,'amu*angstrom^2'), symmetry=1, barrier=(23.9692,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0468,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.43635,0.0549194,-7.89352e-05,5.10315e-08,-1.24227e-11,14504.9,16.235], Tmin=(100,'K'), Tmax=(1024.86,'K')), NASAPolynomial(coeffs=[15.1289,0.00147853,-7.19635e-07,1.53488e-10,-1.19176e-14,11698.3,-50.1601], Tmin=(1024.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(119.822,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsHH) + group(Cds-O2d(Cds-Cds)H) + radical(C=CCJ=O) + radical(Cds_P)"""),
)

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

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

transitionState(
    label = 'TS1',
    E0 = (51.0364,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (271.922,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (262.91,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (330.83,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (234.139,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (243.165,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (352.457,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (152.844,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (508.495,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (237.572,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (189.092,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (59.3207,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (477.143,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (545.833,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (134.716,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (189.092,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (344.96,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (59.3207,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (501.385,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH]=C(O)C(=C)[O](1109)'],
    products = ['HCCOH(50)', 'CH2CO(28)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['[CH]=C(O)C(=C)[O](1109)'],
    products = ['[CH2]C1([O])C=C1O(8571)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(2.54e+10,'s^-1'), n=0.69, Ea=(220.886,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_D_D;doublebond_intra_2H;radadd_intra_cdsingleH]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 219.6 to 220.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['HCCOH(50)', 'C=[C][O](173)'],
    products = ['[CH]=C(O)C(=C)[O](1109)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(0.523563,'m^3/(mol*s)'), n=2.10494, Ea=(22.6844,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_Ct;CJ] for rate rule [Ct-O_Ct;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['[CH]=[C]O(172)', 'CH2CO(28)'],
    products = ['[CH]=C(O)C(=C)[O](1109)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(3525.68,'m^3/(mol*s)'), n=1.07323, Ea=(43.3386,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cdd_Od;CJ] + [Ck_O;YJ] for rate rule [Ck_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['OH(5)', 'C#CC(=C)[O](5814)'],
    products = ['[CH]=C(O)C(=C)[O](1109)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(38.799,'m^3/(mol*s)'), n=1.55533, Ea=(11.1484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Ct_Ct;OJ_pri] + [Ct-Cd_Ct-H;YJ] for rate rule [Ct-Cd_Ct-H;OJ_pri]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['[CH]=C(O)C(=C)[O](1109)'],
    products = ['C=C([O])C(=C)[O](1073)'],
    transitionState = 'TS6',
    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 = 'reaction7',
    reactants = ['[CH]=C(O)C(=[CH])O(8572)'],
    products = ['[CH]=C(O)C(=C)[O](1109)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(13437.7,'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
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]=C([O])C(=C)O(4587)'],
    products = ['[CH]=C(O)C(=C)[O](1109)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1070.11,'s^-1'), n=2.50856, Ea=(101.808,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS;Y_rad_out;O_H_out] + [R4H_SSS;O_rad_out;XH_out] + [R4H_SS(Cd)S;Y_rad_out;XH_out] for rate rule [R4H_SS(Cd)S;O_rad_out;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=[C][O](173)', '[CH]=[C]O(172)'],
    products = ['[CH]=C(O)C(=C)[O](1109)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(7.46075e+06,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH]=C(O)C(=C)[O](1109)'],
    products = ['[CH]=C(O)[C]1CO1(8573)'],
    transitionState = 'TS10',
    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 = 'reaction11',
    reactants = ['[CH]=C(O)C(=C)[O](1109)'],
    products = ['[O][C]1CC=C1O(8574)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.953e+11,'s^-1'), n=0.387, Ea=(138.055,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_D_D;doublebond_intra;radadd_intra_cdsingleH]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]=C(O)C(=C)[O](1109)'],
    products = ['C=C1OC=C1O(8575)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_out;Ypri_rad_out] for rate rule [R4;CdsingleH_rad_out;Opri_rad]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH]=[C]C(=C)OO(8576)'],
    products = ['[CH]=C(O)C(=C)[O](1109)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(3.01978e+11,'s^-1'), n=0, Ea=(107.111,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OOH_S;Y_rad_out] for rate rule [R2OOH_S;Cd_rad_out]
Euclidian distance = 1.0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['O(4)', '[CH]=C(O)[C]=C(8482)'],
    products = ['[CH]=C(O)C(=C)[O](1109)'],
    transitionState = 'TS14',
    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 = 'reaction15',
    reactants = ['[CH]=C(O)C(=C)[O](1109)'],
    products = ['[CH]=C([O])C(C)=O(4593)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(8.6e-09,'s^-1'), n=5.55, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 340 used for R4H_SSS;C_rad_out_2H;O_H_out
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH]=C(O)C(=C)[O](1109)'],
    products = ['[CH2][C]1OC=C1O(8577)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.953e+11,'s^-1'), n=0.387, Ea=(138.055,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_D;multiplebond_intra;radadd_intra_cdsingleH] for rate rule [R4_D_CO;carbonyl_intra;radadd_intra_cdsingleH]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]=C(O)C[C]=O(1113)'],
    products = ['[CH]=C(O)C(=C)[O](1109)'],
    transitionState = 'TS17',
    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 = 'reaction18',
    reactants = ['[CH]=C(O)C(=C)[O](1109)'],
    products = ['O=C1CC=C1O(8527)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_out;Cpri_rad_out_2H] for rate rule [R4;CdsingleH_rad_out;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction19',
    reactants = ['CH2(19)', '[CH]=C(O)[C]=O(8513)'],
    products = ['[CH]=C(O)C(=C)[O](1109)'],
    transitionState = 'TS19',
    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 = '688',
    isomers = [
        '[CH]=C(O)C(=C)[O](1109)',
    ],
    reactants = [
        ('HCCOH(50)', 'CH2CO(28)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '688',
    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,
)

