species(
    label = 'CC=[C]CC=[C]O(23615)',
    structure = SMILES('CC=[C]CC=[C]O'),
    E0 = (321.517,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,1670,1700,300,440,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,191.912,193.426],'cm^-1')),
        HinderedRotor(inertia=(0.465503,'amu*angstrom^2'), symmetry=1, barrier=(12.5844,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.461016,'amu*angstrom^2'), symmetry=1, barrier=(12.582,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.462048,'amu*angstrom^2'), symmetry=1, barrier=(12.5768,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.472012,'amu*angstrom^2'), symmetry=1, barrier=(12.5972,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.526236,0.0680975,-6.07589e-05,2.83443e-08,-5.25795e-12,38801.7,30.5631], Tmin=(100,'K'), Tmax=(1306.12,'K')), NASAPolynomial(coeffs=[15.5725,0.0220181,-7.83935e-06,1.33311e-09,-8.78251e-14,34871.2,-46.0445], Tmin=(1306.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(321.517,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(Cds_S) + radical(C=CJO)"""),
)

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

species(
    label = 'H(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'CC=[C]CC=C=O(24864)',
    structure = SMILES('CC=[C]CC=C=O'),
    E0 = (204.082,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2120,512.5,787.5,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.424348,'amu*angstrom^2'), symmetry=1, barrier=(9.7566,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.424842,'amu*angstrom^2'), symmetry=1, barrier=(9.76796,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.424694,'amu*angstrom^2'), symmetry=1, barrier=(9.76455,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1192,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.70757,0.0587459,-4.03494e-05,-2.132e-08,3.89479e-11,24619.6,22.7096], Tmin=(100,'K'), Tmax=(509.855,'K')), NASAPolynomial(coeffs=[6.39949,0.0363301,-1.67491e-05,3.1929e-09,-2.2234e-13,23954.1,1.39966], Tmin=(509.855,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(204.082,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-Cd(CCO)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-(Cdd-O2d)CsH) + radical(Cds_S)"""),
)

species(
    label = 'CC=C=CC=[C]O(26212)',
    structure = SMILES('CC=C=CC=[C]O'),
    E0 = (229.426,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,540,610,2055,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.960101,'amu*angstrom^2'), symmetry=1, barrier=(22.0746,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.952015,'amu*angstrom^2'), symmetry=1, barrier=(21.8887,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.957823,'amu*angstrom^2'), symmetry=1, barrier=(22.0222,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1192,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0743569,0.0730479,-7.07871e-05,3.38752e-08,-6.15476e-12,27754.4,28.2832], Tmin=(100,'K'), Tmax=(1509.72,'K')), NASAPolynomial(coeffs=[19.6943,0.012648,-2.80499e-06,3.35463e-10,-1.7922e-14,22699.7,-72.2042], Tmin=(1509.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(229.426,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cdd-CdsCds) + radical(C=CJO)"""),
)

species(
    label = 'CC#CCC=[C]O(26213)',
    structure = SMILES('CC#CCC=[C]O'),
    E0 = (246.9,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2100,2250,500,550,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,267.99,268.676],'cm^-1')),
        HinderedRotor(inertia=(0.297211,'amu*angstrom^2'), symmetry=1, barrier=(15.0659,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.01073,'amu*angstrom^2'), symmetry=1, barrier=(101.908,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.296191,'amu*angstrom^2'), symmetry=1, barrier=(15.066,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.297787,'amu*angstrom^2'), symmetry=1, barrier=(15.0665,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1192,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.05492,0.0563841,-2.97429e-05,-8.49349e-09,9.94783e-12,29809.1,26.9705], Tmin=(100,'K'), Tmax=(911.976,'K')), NASAPolynomial(coeffs=[14.7554,0.0189003,-5.27514e-06,8.0281e-10,-5.21178e-14,26370,-43.0186], Tmin=(911.976,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(246.9,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CtHH) + group(Cs-CtHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Ct-CtCs) + group(Ct-CtCs) + radical(C=CJO)"""),
)

species(
    label = 'CC=[C]CC#CO(26214)',
    structure = SMILES('CC=[C]CC#CO'),
    E0 = (318.48,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2100,2250,500,550,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,331.207,334.968],'cm^-1')),
        HinderedRotor(inertia=(0.224619,'amu*angstrom^2'), symmetry=1, barrier=(17.7232,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.224025,'amu*angstrom^2'), symmetry=1, barrier=(17.6686,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0933555,'amu*angstrom^2'), symmetry=1, barrier=(7.34904,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.089473,'amu*angstrom^2'), symmetry=1, barrier=(7.16763,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1192,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.65,0.055272,-4.4058e-05,1.99742e-08,-3.99746e-12,38385.9,24.048], Tmin=(100,'K'), Tmax=(1122.97,'K')), NASAPolynomial(coeffs=[7.67723,0.033803,-1.53809e-05,2.94958e-09,-2.07367e-13,37032.2,-5.72888], Tmin=(1122.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.48,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CtH) + group(Cs-(Cds-Cds)CtHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtOs) + radical(Cds_S)"""),
)

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 = 'CH3(17)',
    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 = 'C#CCC=[C]O(26215)',
    structure = SMILES('C#CCC=[C]O'),
    E0 = (289.081,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3615,1277.5,1000,3010,987.5,1337.5,450,1655,2175,525,750,770,3400,2100,2750,2850,1437.5,1250,1305,750,350,180],'cm^-1')),
        HinderedRotor(inertia=(0.927639,'amu*angstrom^2'), symmetry=1, barrier=(21.3282,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.92667,'amu*angstrom^2'), symmetry=1, barrier=(21.306,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.927143,'amu*angstrom^2'), symmetry=1, barrier=(21.3168,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.882814,0.0550627,-5.39612e-05,2.60907e-08,-4.75434e-12,34892.2,24.1738], Tmin=(100,'K'), Tmax=(1535.58,'K')), NASAPolynomial(coeffs=[15.6717,0.00896948,-1.54149e-06,1.22528e-10,-3.93697e-15,31242.8,-50.611], Tmin=(1535.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(289.081,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CtHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(C=CJO)"""),
)

species(
    label = 'C=[C][CH]C(18176)',
    structure = SMILES('[CH2][C]=CC'),
    E0 = (361.056,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.352622,'amu*angstrom^2'), symmetry=1, barrier=(8.10748,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.828631,'amu*angstrom^2'), symmetry=1, barrier=(19.0519,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.42015,0.030446,-1.69076e-05,4.64684e-09,-5.12013e-13,43485.7,14.8304], Tmin=(100,'K'), Tmax=(2065.83,'K')), NASAPolynomial(coeffs=[10.7464,0.014324,-5.20136e-06,8.69079e-10,-5.48385e-14,40045.6,-31.3799], Tmin=(2065.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(361.056,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_S) + radical(Allyl_P)"""),
)

species(
    label = 'CC=[C]C[CH]C=O(24867)',
    structure = SMILES('CC=[C]CC=C[O]'),
    E0 = (223.236,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,224.591,224.611,224.642],'cm^-1')),
        HinderedRotor(inertia=(0.436697,'amu*angstrom^2'), symmetry=1, barrier=(15.6409,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.43665,'amu*angstrom^2'), symmetry=1, barrier=(15.6412,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.436868,'amu*angstrom^2'), symmetry=1, barrier=(15.641,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.891843,0.0575008,-2.42768e-05,-1.17115e-08,9.15616e-12,26970.6,27.5287], Tmin=(100,'K'), Tmax=(997.931,'K')), NASAPolynomial(coeffs=[15.248,0.0235544,-8.72083e-06,1.5914e-09,-1.12515e-13,22930.3,-47.5886], Tmin=(997.931,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(223.236,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(Cds_S) + radical(C=COJ)"""),
)

species(
    label = 'CC=C[CH]C=[C]O(23618)',
    structure = SMILES('CC=C[CH]C=[C]O'),
    E0 = (185.401,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,1685,370,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,423.951,423.951],'cm^-1')),
        HinderedRotor(inertia=(0.145265,'amu*angstrom^2'), symmetry=1, barrier=(18.5276,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.145265,'amu*angstrom^2'), symmetry=1, barrier=(18.5276,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.145265,'amu*angstrom^2'), symmetry=1, barrier=(18.5276,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.145265,'amu*angstrom^2'), symmetry=1, barrier=(18.5276,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.06888,0.0489349,8.84299e-06,-5.42632e-08,2.6872e-11,22418.4,27.8081], Tmin=(100,'K'), Tmax=(932.402,'K')), NASAPolynomial(coeffs=[17.5481,0.0177376,-4.51187e-06,7.18936e-10,-5.18948e-14,17628.4,-59.7484], Tmin=(932.402,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(185.401,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(C=CCJC=C) + radical(C=CJO)"""),
)

species(
    label = 'C[C]=CCC=[C]O(23613)',
    structure = SMILES('C[C]=CCC=[C]O'),
    E0 = (321.517,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,1670,1700,300,440,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,191.912,193.426],'cm^-1')),
        HinderedRotor(inertia=(0.465503,'amu*angstrom^2'), symmetry=1, barrier=(12.5844,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.461016,'amu*angstrom^2'), symmetry=1, barrier=(12.582,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.462048,'amu*angstrom^2'), symmetry=1, barrier=(12.5768,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.472012,'amu*angstrom^2'), symmetry=1, barrier=(12.5972,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.526236,0.0680975,-6.07589e-05,2.83443e-08,-5.25795e-12,38801.7,30.5631], Tmin=(100,'K'), Tmax=(1306.12,'K')), NASAPolynomial(coeffs=[15.5725,0.0220181,-7.83935e-06,1.33311e-09,-8.78251e-14,34871.2,-46.0445], Tmin=(1306.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(321.517,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(Cds_S)"""),
)

species(
    label = 'CC=[C]C[C]=CO(26216)',
    structure = SMILES('CC=[C]C[C]=CO'),
    E0 = (319.615,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,1670,1700,300,440,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.705406,'amu*angstrom^2'), symmetry=1, barrier=(16.2187,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.705261,'amu*angstrom^2'), symmetry=1, barrier=(16.2153,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.705517,'amu*angstrom^2'), symmetry=1, barrier=(16.2212,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.705041,'amu*angstrom^2'), symmetry=1, barrier=(16.2103,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.45615,0.0689885,-5.23017e-05,1.13383e-08,2.82513e-12,38576.5,28.155], Tmin=(100,'K'), Tmax=(964.957,'K')), NASAPolynomial(coeffs=[17.1922,0.019564,-6.48565e-06,1.1113e-09,-7.63433e-14,34417.7,-56.8026], Tmin=(964.957,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(319.615,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(Cds_S) + radical(Cds_S)"""),
)

species(
    label = 'CC=CC[C]=[C]O(23620)',
    structure = SMILES('CC=CC[C]=[C]O'),
    E0 = (321.517,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,1670,1700,300,440,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,191.912,193.426],'cm^-1')),
        HinderedRotor(inertia=(0.465503,'amu*angstrom^2'), symmetry=1, barrier=(12.5844,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.461016,'amu*angstrom^2'), symmetry=1, barrier=(12.582,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.462048,'amu*angstrom^2'), symmetry=1, barrier=(12.5768,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.472012,'amu*angstrom^2'), symmetry=1, barrier=(12.5972,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.526236,0.0680975,-6.07589e-05,2.83443e-08,-5.25795e-12,38801.7,30.5631], Tmin=(100,'K'), Tmax=(1306.12,'K')), NASAPolynomial(coeffs=[15.5725,0.0220181,-7.83935e-06,1.33311e-09,-8.78251e-14,34871.2,-46.0445], Tmin=(1306.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(321.517,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(Cds_S) + radical(C=CJO)"""),
)

species(
    label = 'C=C[CH]CC=[C]O(23340)',
    structure = SMILES('[CH2]C=CCC=[C]O'),
    E0 = (235.175,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1685,370,3615,1277.5,1000,3000,3100,440,815,1455,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,312.969,313.311],'cm^-1')),
        HinderedRotor(inertia=(0.248168,'amu*angstrom^2'), symmetry=1, barrier=(17.2615,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.247382,'amu*angstrom^2'), symmetry=1, barrier=(17.2633,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.248086,'amu*angstrom^2'), symmetry=1, barrier=(17.2626,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.247891,'amu*angstrom^2'), symmetry=1, barrier=(17.2646,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3932.86,'J/mol'), sigma=(6.48948,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=614.30 K, Pc=32.65 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.741639,0.0589163,-2.04542e-05,-2.2798e-08,1.5114e-11,28413.9,29.5929], Tmin=(100,'K'), Tmax=(952.355,'K')), NASAPolynomial(coeffs=[17.6548,0.0187554,-5.83105e-06,1.00869e-09,-7.19926e-14,23792.2,-58.5292], Tmin=(952.355,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(235.175,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(Allyl_P)"""),
)

species(
    label = 'CC=[C][CH]C=CO(26217)',
    structure = SMILES('CC=[C][CH]C=CO'),
    E0 = (183.498,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.83044,0.0517212,1.11494e-05,-6.40823e-08,3.22735e-11,22200.5,26.0093], Tmin=(100,'K'), Tmax=(922.293,'K')), NASAPolynomial(coeffs=[20.4771,0.0131485,-1.96362e-06,2.2116e-10,-1.79061e-14,16593.1,-77.9382], Tmin=(922.293,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(183.498,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(Cds_S) + radical(C=CCJC=C)"""),
)

species(
    label = 'C[C]=[C]CC=CO(26218)',
    structure = SMILES('C[C]=[C]CC=CO'),
    E0 = (319.615,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,1670,1700,300,440,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.705406,'amu*angstrom^2'), symmetry=1, barrier=(16.2187,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.705261,'amu*angstrom^2'), symmetry=1, barrier=(16.2153,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.705517,'amu*angstrom^2'), symmetry=1, barrier=(16.2212,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.705041,'amu*angstrom^2'), symmetry=1, barrier=(16.2103,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.45615,0.0689885,-5.23017e-05,1.13383e-08,2.82513e-12,38576.5,28.155], Tmin=(100,'K'), Tmax=(964.957,'K')), NASAPolynomial(coeffs=[17.1922,0.019564,-6.48565e-06,1.1113e-09,-7.63433e-14,34417.7,-56.8026], Tmin=(964.957,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(319.615,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(Cds_S) + radical(Cds_S)"""),
)

species(
    label = 'CC=CC[CH][C]=O(20130)',
    structure = SMILES('CC=CC[CH][C]=O'),
    E0 = (168.363,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,1855,455,950,2995,3025,975,1000,1300,1375,400,500,1630,1680,256.368,256.411],'cm^-1')),
        HinderedRotor(inertia=(0.00256398,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.169682,'amu*angstrom^2'), symmetry=1, barrier=(7.91637,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00256372,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.310014,'amu*angstrom^2'), symmetry=1, barrier=(14.467,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.24409,0.058217,-4.29306e-05,1.72311e-08,-2.90963e-12,20350.4,26.6305], Tmin=(100,'K'), Tmax=(1360.13,'K')), NASAPolynomial(coeffs=[10.6868,0.0304463,-1.23036e-05,2.21896e-09,-1.50257e-13,17781.8,-21.8294], Tmin=(1360.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(168.363,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(CCJCHO)"""),
)

species(
    label = '[CH2]C=[C]CC=CO(23617)',
    structure = SMILES('[CH2]C=[C]CC=CO'),
    E0 = (233.272,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1685,370,3615,1277.5,1000,3000,3100,440,815,1455,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.894772,'amu*angstrom^2'), symmetry=1, barrier=(20.5726,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.895795,'amu*angstrom^2'), symmetry=1, barrier=(20.5961,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.894823,'amu*angstrom^2'), symmetry=1, barrier=(20.5737,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.895314,'amu*angstrom^2'), symmetry=1, barrier=(20.585,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.50828,0.0616464,-1.79746e-05,-3.27952e-08,2.05646e-11,28195.8,27.7757], Tmin=(100,'K'), Tmax=(935.225,'K')), NASAPolynomial(coeffs=[20.5413,0.014238,-3.32393e-06,5.2059e-10,-3.88035e-14,22775,-76.4793], Tmin=(935.225,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(233.272,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(Cds_S) + radical(Allyl_P)"""),
)

species(
    label = 'CC=C=CC=CO(26219)',
    structure = SMILES('CC=C=CC=CO'),
    E0 = (-10.3183,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.35892,0.0638707,-1.86754e-05,-3.67018e-08,2.32702e-11,-1094.9,23.5891], Tmin=(100,'K'), Tmax=(924.187,'K')), NASAPolynomial(coeffs=[22.218,0.0112934,-1.55934e-06,1.61829e-10,-1.35158e-14,-6930.27,-89.8562], Tmin=(924.187,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-10.3183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'CC=CCC=C=O(20133)',
    structure = SMILES('CC=CCC=C=O'),
    E0 = (-33.7596,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.44166,0.0596874,-4.82584e-05,2.27301e-08,-4.73781e-12,-3971.11,23.0818], Tmin=(100,'K'), Tmax=(1085.87,'K')), NASAPolynomial(coeffs=[7.7278,0.0365311,-1.62705e-05,3.09114e-09,-2.16292e-13,-5336.29,-7.763], Tmin=(1085.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-33.7596,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-Cd(CCO)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-(Cdd-O2d)CsH)"""),
)

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

species(
    label = 'C=[C]CC=[C]O(26220)',
    structure = SMILES('C=[C]CC=[C]O'),
    E0 = (357.543,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,1670,1700,300,440,3615,1277.5,1000,3010,987.5,1337.5,450,1655,203.265,205.219],'cm^-1')),
        HinderedRotor(inertia=(0.488291,'amu*angstrom^2'), symmetry=1, barrier=(14.6756,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.501044,'amu*angstrom^2'), symmetry=1, barrier=(14.6528,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.46145,'amu*angstrom^2'), symmetry=1, barrier=(14.6894,'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=[1.37408,0.0502193,-3.25129e-05,5.47387e-10,5.20764e-12,43103.9,25.7099], Tmin=(100,'K'), Tmax=(951.123,'K')), NASAPolynomial(coeffs=[14.0925,0.0146303,-4.61399e-06,7.78019e-10,-5.36031e-14,39874.9,-39.2675], Tmin=(951.123,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(357.543,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO) + radical(Cds_S)"""),
)

species(
    label = 'C=C([CH]C)C=[C]O(26141)',
    structure = SMILES('[CH2]C(C=[C]O)=CC'),
    E0 = (202.756,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.358423,0.0676042,-3.68312e-05,-1.2555e-08,1.33823e-11,24528.5,26.741], Tmin=(100,'K'), Tmax=(930.222,'K')), NASAPolynomial(coeffs=[19.9379,0.0152641,-3.79478e-06,5.79085e-10,-4.04404e-14,19507.7,-73.7099], Tmin=(930.222,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(202.756,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(Allyl_P) + radical(C=CJO)"""),
)

species(
    label = 'CC=C1CC=C1O(26221)',
    structure = SMILES('CC=C1CC=C1O'),
    E0 = (-30.1943,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.921932,0.0481461,2.14223e-05,-7.37213e-08,3.50821e-11,-3502.71,20.6101], Tmin=(100,'K'), Tmax=(933.826,'K')), NASAPolynomial(coeffs=[20.6955,0.0132148,-2.41001e-06,3.64394e-10,-3.08305e-14,-9365.7,-85.051], Tmin=(933.826,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-30.1943,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene)"""),
)

species(
    label = '[CH2]C=[C]O(6303)',
    structure = SMILES('[CH2]C=[C]O'),
    E0 = (224.294,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3615,1277.5,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.206965,'amu*angstrom^2'), symmetry=1, barrier=(4.75853,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.69007,'amu*angstrom^2'), symmetry=1, barrier=(15.8661,'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=[2.71481,0.0306825,-3.73315e-05,3.08792e-08,-1.09328e-11,27020.3,15.471], Tmin=(100,'K'), Tmax=(771.374,'K')), NASAPolynomial(coeffs=[4.68419,0.0180544,-8.07735e-06,1.53601e-09,-1.0692e-13,26788.3,6.94699], Tmin=(771.374,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(224.294,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=CJO) + radical(Allyl_P)"""),
)

species(
    label = '[C]=CC(24199)',
    structure = SMILES('[C]=CC'),
    E0 = (564.071,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.40488,'amu*angstrom^2'), symmetry=1, barrier=(9.30899,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (40.0639,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.28451,0.0144722,-2.9151e-06,-2.04635e-09,7.91551e-13,67868.8,10.0416], Tmin=(100,'K'), Tmax=(1455.86,'K')), NASAPolynomial(coeffs=[5.67821,0.0121697,-4.94658e-06,9.00486e-10,-6.07653e-14,66718.9,-3.96135], Tmin=(1455.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(564.071,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet)"""),
)

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

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

transitionState(
    label = 'TS1',
    E0 = (321.517,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (446.581,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (454.78,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (477.186,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (545.382,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (510.535,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (455.394,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (463.781,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (484.297,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (448.156,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (555.575,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (553.672,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (497.385,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (483.438,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (471.863,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (553.672,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (473.177,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (483.438,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (709.366,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (384.918,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (360.742,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (777.405,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (491.555,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (329.802,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (788.365,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CC=[C]CC=[C]O(23615)'],
    products = ['HCCOH(50)', 'CH3CHCCH2(18175)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['H(3)', 'CC=[C]CC=C=O(24864)'],
    products = ['CC=[C]CC=[C]O(23615)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.185e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_Cdd;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'CC=C=CC=[C]O(26212)'],
    products = ['CC=[C]CC=[C]O(23615)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(183.489,'m^3/(mol*s)'), n=1.597, Ea=(13.5617,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-OneDeH_Ca;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'CC#CCC=[C]O(26213)'],
    products = ['CC=[C]CC=[C]O(23615)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(2.02e+09,'cm^3/(mol*s)'), n=1.64, Ea=(18.4933,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2702 used for Ct-Cs_Ct-Cs;HJ
Exact match found for rate rule [Ct-Cs_Ct-Cs;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', 'CC=[C]CC#CO(26214)'],
    products = ['CC=[C]CC=[C]O(23615)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(4278.27,'m^3/(mol*s)'), n=1.383, Ea=(15.1097,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH]=[C]O(172)', 'CH3CHCCH2(18175)'],
    products = ['CC=[C]CC=[C]O(23615)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.00429749,'m^3/(mol*s)'), n=2.45395, Ea=(16.6104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Ca;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CH3(17)', 'C#CCC=[C]O(26215)'],
    products = ['CC=[C]CC=[C]O(23615)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(178000,'cm^3/(mol*s)'), n=2.41, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2271 used for Ct-H_Ct-Cs;CsJ-HHH
Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['HCCOH(50)', 'C=[C][CH]C(18176)'],
    products = ['CC=[C]CC=[C]O(23615)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(0.523563,'m^3/(mol*s)'), n=2.10494, Ea=(22.6844,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['CC=[C]CC=[C]O(23615)'],
    products = ['CC=[C]C[CH]C=O(24867)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(4.96519e+09,'s^-1'), n=1.05826, Ea=(162.779,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_Cd;XH_out] for rate rule [R2H_S;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['CC=C[CH]C=[C]O(23618)'],
    products = ['CC=[C]CC=[C]O(23615)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(9.38e+10,'s^-1'), n=0.71, Ea=(262.755,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 155 used for R2H_S;C_rad_out_H/Cd;Cd_H_out_doubleC
Exact match found for rate rule [R2H_S;C_rad_out_H/Cd;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C[C]=CCC=[C]O(23613)'],
    products = ['CC=[C]CC=[C]O(23615)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.231e+11,'s^-1'), n=0.765, Ea=(234.057,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 82 used for R2H_D;Cd_rad_out_Cs;Cd_H_out_singleNd
Exact match found for rate rule [R2H_D;Cd_rad_out_Cs;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['CC=[C]C[C]=CO(26216)'],
    products = ['CC=[C]CC=[C]O(23615)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.231e+11,'s^-1'), n=0.765, Ea=(234.057,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 82 used for R2H_D;Cd_rad_out_Cs;Cd_H_out_singleNd
Exact match found for rate rule [R2H_D;Cd_rad_out_Cs;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['CC=CC[C]=[C]O(23620)'],
    products = ['CC=[C]CC=[C]O(23615)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(3.36833e+07,'s^-1'), n=1.41, Ea=(175.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;Y_rad_out;Cd_H_out_doubleC] for rate rule [R3H_SS_Cs;Cd_rad_out;Cd_H_out_doubleC]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['CC=[C]CC=[C]O(23615)'],
    products = ['C=C[CH]CC=[C]O(23340)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(7.74e+09,'s^-1'), n=1.08, Ea=(161.921,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 198 used for R3H_DS;Cd_rad_out_Cs;Cs_H_out_2H
Exact match found for rate rule [R3H_DS;Cd_rad_out_Cs;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['CC=[C]CC=[C]O(23615)'],
    products = ['CC=[C][CH]C=CO(26217)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(9.9395e+09,'s^-1'), n=0.933333, Ea=(150.345,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_DS;Cd_rad_out_singleNd;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C[C]=[C]CC=CO(26218)'],
    products = ['CC=[C]CC=[C]O(23615)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.231e+11,'s^-1'), n=0.765, Ea=(234.057,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cs;Cd_H_out_singleNd] for rate rule [R5HJ_1;Cd_rad_out_Cs;Cd_H_out_singleNd]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['CC=[C]CC=[C]O(23615)'],
    products = ['CC=CC[CH][C]=O(20130)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(4.81182e+08,'s^-1'), n=1.25566, Ea=(151.659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cd;XH_out] for rate rule [R5HJ_3;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CC=[C]CC=[C]O(23615)'],
    products = ['[CH2]C=[C]CC=CO(23617)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(7.74e+09,'s^-1'), n=1.08, Ea=(161.921,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleNd;Cs_H_out_2H] for rate rule [R6HJ_3;Cd_rad_out_singleNd;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH]=[C]O(172)', 'C=[C][CH]C(18176)'],
    products = ['CC=[C]CC=[C]O(23615)'],
    transitionState = 'TS19',
    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 = 'reaction20',
    reactants = ['CC=[C]CC=[C]O(23615)'],
    products = ['CC=C=CC=CO(26219)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3radExo;Y_rad_NDe;XH_Rrad] for rate rule [R3radExo;Y_rad_NDe;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction21',
    reactants = ['CC=[C]CC=[C]O(23615)'],
    products = ['CC=CCC=C=O(20133)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1.85329e+09,'s^-1'), n=0.137, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad_De;XH_Rrad] for rate rule [R5radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction22',
    reactants = ['CH2(S)(23)', 'C=[C]CC=[C]O(26220)'],
    products = ['CC=[C]CC=[C]O(23615)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(143764,'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
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['CC=[C]CC=[C]O(23615)'],
    products = ['C=C([CH]C)C=[C]O(26141)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.74842e+09,'s^-1'), n=1.084, Ea=(170.038,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CdsJ;C] + [cCs(-HH)CJ;CJ;C] for rate rule [cCs(-HH)CJ;CdsJ;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction24',
    reactants = ['CC=[C]CC=[C]O(23615)'],
    products = ['CC=C1CC=C1O(26221)'],
    transitionState = 'TS24',
    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_SSD;Y_rad_out;CdsinglepriND_rad_out]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2]C=[C]O(6303)', '[C]=CC(24199)'],
    products = ['CC=[C]CC=[C]O(23615)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cd;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '4313',
    isomers = [
        'CC=[C]CC=[C]O(23615)',
    ],
    reactants = [
        ('HCCOH(50)', 'CH3CHCCH2(18175)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4313',
    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,
)

