species(
    label = 'C=C[C]=CC(C)[O](27190)',
    structure = SMILES('C=C[C]=CC(C)[O]'),
    E0 = (291.8,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,1685,370,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.895746,'amu*angstrom^2'), symmetry=1, barrier=(20.595,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.896301,'amu*angstrom^2'), symmetry=1, barrier=(20.6077,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.89595,'amu*angstrom^2'), symmetry=1, barrier=(20.5997,'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=[0.717683,0.0621831,-3.41478e-05,-3.81496e-09,7.08797e-12,35222.5,27.1659], Tmin=(100,'K'), Tmax=(980.162,'K')), NASAPolynomial(coeffs=[15.6679,0.0231938,-8.1816e-06,1.4462e-09,-1.00508e-13,31233.9,-50.0569], Tmin=(980.162,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(291.8,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(C=CJC=C)"""),
)

species(
    label = 'CH3CHO(37)',
    structure = SMILES('CC=O'),
    E0 = (-178.765,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,180,1305.64,1305.66,1305.67,3976.84],'cm^-1')),
        HinderedRotor(inertia=(0.136163,'amu*angstrom^2'), symmetry=1, barrier=(3.13064,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.72946,-0.00319329,4.75349e-05,-5.74586e-08,2.19311e-11,-21572.9,4.10302], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.40411,0.0117231,-4.22631e-06,6.83725e-10,-4.09849e-14,-22593.1,-3.48079], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-178.765,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CH3CHO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CH2CHCCH(26391)',
    structure = SMILES('C#CC=C'),
    E0 = (274.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,750,770,3400,2100,3010,987.5,1337.5,450,1655,2175,525],'cm^-1')),
        HinderedRotor(inertia=(1.46338,'amu*angstrom^2'), symmetry=1, barrier=(33.6459,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2968.28,'J/mol'), sigma=(5.18,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.87083,0.0182042,1.06711e-05,-2.72492e-08,1.19478e-11,33023.8,11.2934], Tmin=(100,'K'), Tmax=(955.249,'K')), NASAPolynomial(coeffs=[8.52653,0.0108962,-3.56564e-06,6.31243e-10,-4.51891e-14,31196.2,-19.6435], Tmin=(955.249,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(274.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), label="""CH2CHCCH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C1[C]=CC(C)O1(28582)',
    structure = SMILES('[CH2]C1[C]=CC(C)O1'),
    E0 = (284.134,'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=[1.10286,0.0467263,1.54574e-05,-5.75165e-08,2.61804e-11,34293,24.2784], Tmin=(100,'K'), Tmax=(972.804,'K')), NASAPolynomial(coeffs=[17.5171,0.0203026,-7.12466e-06,1.35645e-09,-1.01966e-13,29156.1,-64.4465], Tmin=(972.804,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(284.134,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(25dihydrofuran) + radical(Cds_S) + radical(CJC(C)OC)"""),
)

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

species(
    label = 'C=C[C]=CC(C)=O(29016)',
    structure = SMILES('C=C[C]=CC(C)=O'),
    E0 = (124.274,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,375,552.5,462.5,1710,239.396,240.684],'cm^-1')),
        HinderedRotor(inertia=(0.278256,'amu*angstrom^2'), symmetry=1, barrier=(11.4828,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.712064,'amu*angstrom^2'), symmetry=1, barrier=(29.2135,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.280121,'amu*angstrom^2'), symmetry=1, barrier=(11.4909,'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=[1.50782,0.0564746,-4.32351e-05,1.81477e-08,-3.27807e-12,15034.8,22.5864], Tmin=(100,'K'), Tmax=(1250.81,'K')), NASAPolynomial(coeffs=[9.07597,0.0322723,-1.42111e-05,2.67827e-09,-1.86201e-13,13141.6,-15.6192], Tmin=(1250.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(124.274,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CJC=C)"""),
)

species(
    label = 'C=CC#CC(C)[O](29017)',
    structure = SMILES('C=CC#CC(C)[O]'),
    E0 = (263.435,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2100,2250,500,550,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,331.719,332.324,334.584],'cm^-1')),
        HinderedRotor(inertia=(0.330937,'amu*angstrom^2'), symmetry=1, barrier=(26.2948,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.333567,'amu*angstrom^2'), symmetry=1, barrier=(26.306,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.341351,'amu*angstrom^2'), symmetry=1, barrier=(26.2896,'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=[1.2255,0.0471861,3.00973e-06,-4.21203e-08,2.08048e-11,31796.3,26.2556], Tmin=(100,'K'), Tmax=(957.601,'K')), NASAPolynomial(coeffs=[15.9385,0.0194338,-6.31537e-06,1.12789e-09,-8.18483e-14,27433.1,-52.1576], Tmin=(957.601,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(263.435,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCtH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-Ct(Cds-Cds)) + radical(CC(C)OJ)"""),
)

species(
    label = 'C=C=C=CC(C)[O](29018)',
    structure = SMILES('C=C=C=CC(C)[O]'),
    E0 = (322.19,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,540,563.333,586.667,610,1970,2140,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.96159,'amu*angstrom^2'), symmetry=1, barrier=(22.1088,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.958718,'amu*angstrom^2'), symmetry=1, barrier=(22.0428,'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=[0.711727,0.0633305,-5.14493e-05,2.10693e-08,-3.43561e-12,38876.3,26.6876], Tmin=(100,'K'), Tmax=(1466.85,'K')), NASAPolynomial(coeffs=[16.1451,0.0212448,-8.41267e-06,1.50974e-09,-1.02015e-13,34348.6,-53.6826], Tmin=(1466.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(322.19,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Cdd-CdsCds) + radical(CC(C)OJ)"""),
)

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=C[C]=CC=O(26908)',
    structure = SMILES('C=C[C]=CC=O'),
    E0 = (169.429,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,2782.5,750,1395,475,1775,1000,180],'cm^-1')),
        HinderedRotor(inertia=(1.18163,'amu*angstrom^2'), symmetry=1, barrier=(27.168,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.17982,'amu*angstrom^2'), symmetry=1, barrier=(27.1265,'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=[1.83685,0.0478006,-4.01103e-05,1.75891e-08,-3.19807e-12,20455.1,18.4329], Tmin=(100,'K'), Tmax=(1277.85,'K')), NASAPolynomial(coeffs=[10.001,0.0222446,-1.01115e-05,1.93838e-09,-1.36142e-13,18368.6,-22.9561], Tmin=(1277.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(169.429,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + group(Cds-O2d(Cds-Cds)H) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]=[C]C=C(4699)',
    structure = SMILES('[CH]=C=C[CH2]'),
    E0 = (451.584,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,3000,3100,440,815,1455,1000,180,1024.85,1025.53,1026.61],'cm^-1')),
        HinderedRotor(inertia=(0.00938781,'amu*angstrom^2'), symmetry=1, barrier=(7.01846,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.76805,0.020302,8.75519e-06,-2.87666e-08,1.37354e-11,54363.7,13.5565], Tmin=(100,'K'), Tmax=(915.031,'K')), NASAPolynomial(coeffs=[9.46747,0.00887314,-1.78262e-06,2.38534e-10,-1.6263e-14,52390.1,-22.2544], Tmin=(915.031,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(451.584,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=C=CJ) + radical(Allyl_P)"""),
)

species(
    label = 'C[CH][O](176)',
    structure = SMILES('C[CH][O]'),
    E0 = (157.6,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,1642.51],'cm^-1')),
        HinderedRotor(inertia=(0.123965,'amu*angstrom^2'), symmetry=1, barrier=(2.85019,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65562,0.0114444,2.34936e-06,-4.83164e-09,1.17966e-12,18963.9,10.3625], Tmin=(100,'K'), Tmax=(1718.65,'K')), NASAPolynomial(coeffs=[6.06294,0.0136322,-6.35953e-06,1.18407e-09,-7.90642e-14,16985.9,-5.90233], Tmin=(1718.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(157.6,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CCsJOH) + radical(CCOJ)"""),
)

species(
    label = 'C=C[C]=C[C](C)O(27801)',
    structure = SMILES('[CH2]C=[C]C=C(C)O'),
    E0 = (124.363,'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=[0.568044,0.0646997,-3.29579e-05,-1.31679e-08,1.31292e-11,15091,25.1384], Tmin=(100,'K'), Tmax=(914.892,'K')), NASAPolynomial(coeffs=[17.6218,0.0188699,-4.92361e-06,7.28925e-10,-4.77258e-14,10768.1,-62.1906], Tmin=(914.892,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(124.363,'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-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(C=CJC=C) + radical(C=CC=CCJ)"""),
)

species(
    label = 'C=CC=[C]C(C)[O](29019)',
    structure = SMILES('C=CC=[C]C(C)[O]'),
    E0 = (330.646,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,1685,370,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,249.711,249.815,250.46],'cm^-1')),
        HinderedRotor(inertia=(0.360091,'amu*angstrom^2'), symmetry=1, barrier=(15.8686,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.354088,'amu*angstrom^2'), symmetry=1, barrier=(15.8627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.359256,'amu*angstrom^2'), symmetry=1, barrier=(15.863,'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=[0.761553,0.0602424,-2.97998e-05,-7.56187e-09,7.99038e-12,39893.8,27.886], Tmin=(100,'K'), Tmax=(1001.76,'K')), NASAPolynomial(coeffs=[16.0829,0.0225015,-8.38173e-06,1.53927e-09,-1.09339e-13,35648.2,-51.9273], Tmin=(1001.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(330.646,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(Cds_S)"""),
)

species(
    label = 'C=[C]C=CC(C)[O](29020)',
    structure = SMILES('C=C=C[CH]C(C)[O]'),
    E0 = (275.084,'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=[0.356736,0.0706574,-5.79904e-05,2.40867e-08,-3.99106e-12,33223.9,25.6359], Tmin=(100,'K'), Tmax=(1443.3,'K')), NASAPolynomial(coeffs=[17.172,0.0240548,-9.55673e-06,1.71482e-09,-1.159e-13,28370.1,-61.6578], Tmin=(1443.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(275.084,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CC(C)OJ) + radical(C=CCJCO)"""),
)

species(
    label = '[CH2]C(O)C=[C]C=C(26528)',
    structure = SMILES('[CH2]C(O)C=[C]C=C'),
    E0 = (273.028,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,237.521,237.832],'cm^-1')),
        HinderedRotor(inertia=(0.439806,'amu*angstrom^2'), symmetry=1, barrier=(17.5378,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.439616,'amu*angstrom^2'), symmetry=1, barrier=(17.538,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.438304,'amu*angstrom^2'), symmetry=1, barrier=(17.5428,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.438059,'amu*angstrom^2'), symmetry=1, barrier=(17.5398,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3876.19,'J/mol'), sigma=(6.45323,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=605.45 K, Pc=32.73 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.404317,0.071352,-5.97882e-05,2.04165e-08,-7.17957e-13,32974,29.1159], Tmin=(100,'K'), Tmax=(975.943,'K')), NASAPolynomial(coeffs=[16.5018,0.0212801,-7.27465e-06,1.24335e-09,-8.41369e-14,29074.5,-52.0336], Tmin=(975.943,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(273.028,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(CJCO) + radical(C=CJC=C)"""),
)

species(
    label = 'C=C[C]=[C]C(C)O(27804)',
    structure = SMILES('[CH2][CH]C#CC(C)O'),
    E0 = (263.405,'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=[0.388264,0.0659454,-5.74392e-05,2.72034e-08,-5.02304e-12,31821.8,32.8047], Tmin=(100,'K'), Tmax=(1492.37,'K')), NASAPolynomial(coeffs=[14.396,0.0212048,-5.23724e-06,6.52946e-10,-3.40936e-14,28442.2,-37.6978], Tmin=(1492.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(263.405,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtCs) + radical(RCCJ) + radical(Sec_Propargyl)"""),
)

species(
    label = '[CH2]C=C[CH]C(C)=O(20275)',
    structure = SMILES('[CH2]C=CC=C(C)[O]'),
    E0 = (63.172,'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=[0.990957,0.0544599,-1.24982e-05,-2.72432e-08,1.59977e-11,7716.85,25.5233], Tmin=(100,'K'), Tmax=(944.683,'K')), NASAPolynomial(coeffs=[15.4529,0.0220889,-6.93e-06,1.17086e-09,-8.11405e-14,3696.5,-50.2413], Tmin=(944.683,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(63.172,'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(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(C=CC=CCJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH]=CC=CC(C)[O](29021)',
    structure = SMILES('[CH]=CC=CC(C)[O]'),
    E0 = (339.9,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.764663,'amu*angstrom^2'), symmetry=1, barrier=(17.5811,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.765136,'amu*angstrom^2'), symmetry=1, barrier=(17.592,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.76495,'amu*angstrom^2'), symmetry=1, barrier=(17.5877,'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=[0.73132,0.0590466,-2.12841e-05,-1.98979e-08,1.32064e-11,41009.7,27.9237], Tmin=(100,'K'), Tmax=(978.211,'K')), NASAPolynomial(coeffs=[17.415,0.0203314,-7.16262e-06,1.31314e-09,-9.49245e-14,36334,-59.4138], Tmin=(978.211,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(339.9,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_P) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C([O])C=CC=C(27806)',
    structure = SMILES('[CH2]C([O])C=CC=C'),
    E0 = (304.393,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,292.192,292.192,292.192],'cm^-1')),
        HinderedRotor(inertia=(0.28344,'amu*angstrom^2'), symmetry=1, barrier=(17.1722,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.283441,'amu*angstrom^2'), symmetry=1, barrier=(17.1722,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.283444,'amu*angstrom^2'), symmetry=1, barrier=(17.1722,'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=[0.653666,0.060707,-2.43779e-05,-1.80789e-08,1.29277e-11,36742.1,28.4328], Tmin=(100,'K'), Tmax=(973.812,'K')), NASAPolynomial(coeffs=[17.9463,0.0194542,-6.70237e-06,1.22131e-09,-8.84205e-14,31962.2,-61.7847], Tmin=(973.812,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(304.393,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(CJCO) + radical(CC(C)OJ)"""),
)

species(
    label = 'C=[C][C]=CC(C)O(27807)',
    structure = SMILES('C=[C][C]=CC(C)O'),
    E0 = (260.434,'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=[0.396408,0.0736769,-7.25092e-05,3.84443e-08,-8.12172e-12,31457.5,28.1067], Tmin=(100,'K'), Tmax=(1153.56,'K')), NASAPolynomial(coeffs=[14.6198,0.0243561,-8.3754e-06,1.37956e-09,-8.8913e-14,28176,-42.5447], Tmin=(1153.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(260.434,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CJC=C) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]=C[C]=CC(C)O(27808)',
    structure = SMILES('[CH]C=C=CC(C)O'),
    E0 = (285.909,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,540,610,2055,1380,1390,370,380,2900,435,271.54,271.541,271.541,271.541],'cm^-1')),
        HinderedRotor(inertia=(0.955096,'amu*angstrom^2'), symmetry=1, barrier=(49.974,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.955097,'amu*angstrom^2'), symmetry=1, barrier=(49.974,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.955095,'amu*angstrom^2'), symmetry=1, barrier=(49.974,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.955102,'amu*angstrom^2'), symmetry=1, barrier=(49.974,'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=[0.469947,0.0680089,-4.90371e-05,1.81192e-08,-2.71761e-12,34522,29.8066], Tmin=(100,'K'), Tmax=(1560.75,'K')), NASAPolynomial(coeffs=[15.8247,0.0286562,-1.12156e-05,1.96375e-09,-1.29799e-13,29729,-51.1063], Tmin=(1560.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(285.909,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'CC([O])C=C1[CH]C1(29022)',
    structure = SMILES('CC([O])C=C1[CH]C1'),
    E0 = (326.94,'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=[1.38071,0.0406756,2.78266e-05,-6.6312e-08,2.83309e-11,39431.3,24.2647], Tmin=(100,'K'), Tmax=(976.292,'K')), NASAPolynomial(coeffs=[15.7354,0.0230386,-8.33927e-06,1.58425e-09,-1.17694e-13,34666.1,-54.6939], Tmin=(976.292,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(326.94,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + ring(Methylene_cyclopropane) + radical(Allyl_S) + radical(CC(C)OJ)"""),
)

species(
    label = 'CC1C=[C][CH]CO1(29023)',
    structure = SMILES('CC1C=[C][CH]CO1'),
    E0 = (192.196,'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=[1.38883,0.0390261,4.1013e-05,-8.49295e-08,3.66993e-11,23226.7,18.2363], Tmin=(100,'K'), Tmax=(940.938,'K')), NASAPolynomial(coeffs=[16.2076,0.0224199,-6.46593e-06,1.10562e-09,-8.07225e-14,18384.4,-63.2659], Tmin=(940.938,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.196,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(36dihydro2hpyran) + radical(C=CCJCO) + radical(Cds_S)"""),
)

species(
    label = 'C=CC=CC(C)=O(20281)',
    structure = SMILES('C=CC=CC(C)=O'),
    E0 = (-74.7217,'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=[1.09789,0.055399,-3.19554e-05,6.57183e-09,1.46945e-13,-8875.57,24.4796], Tmin=(100,'K'), Tmax=(1303.68,'K')), NASAPolynomial(coeffs=[13.4061,0.0277329,-1.17421e-05,2.17698e-09,-1.49671e-13,-12942.9,-41.4556], Tmin=(1303.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-74.7217,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C=C=CC(C)O(27811)',
    structure = SMILES('C=C=C=CC(C)O'),
    E0 = (91.8289,'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=[0.626371,0.0664821,-5.4718e-05,2.30784e-08,-3.90201e-12,11172.3,27.1809], Tmin=(100,'K'), Tmax=(1411.35,'K')), NASAPolynomial(coeffs=[15.6512,0.0238992,-9.46027e-06,1.70045e-09,-1.15206e-13,6931.23,-50.4819], Tmin=(1411.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(91.8289,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Cdd-CdsCds)"""),
)

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[C]=CC[O](26480)',
    structure = SMILES('C=C[C]=CC[O]'),
    E0 = (329.46,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,2950,3100,1380,975,1025,1650,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.156902,'amu*angstrom^2'), symmetry=1, barrier=(3.6075,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(4.08362,'amu*angstrom^2'), symmetry=1, barrier=(93.8904,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3714.19,'J/mol'), sigma=(6.10713,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=580.15 K, Pc=37 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.15325,0.0453843,-3.03584e-05,-2.52903e-09,1.30214e-11,39686.9,20.6968], Tmin=(100,'K'), Tmax=(566.82,'K')), NASAPolynomial(coeffs=[5.31978,0.0310279,-1.35096e-05,2.52177e-09,-1.74319e-13,39199.6,6.08568], Tmin=(566.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(329.46,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(CCOJ) + radical(C=CJC=C)"""),
)

species(
    label = 'C=CC1=CC(C)O1(28573)',
    structure = SMILES('C=CC1=CC(C)O1'),
    E0 = (9.17479,'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=[1.01066,0.0403329,5.35387e-05,-1.11724e-07,4.92535e-11,1234.44,20.5258], Tmin=(100,'K'), Tmax=(938.915,'K')), NASAPolynomial(coeffs=[23.2831,0.00995468,-9.86575e-07,1.65997e-10,-2.25035e-14,-5791.34,-100.664], Tmin=(938.915,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(9.17479,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclobutene)"""),
)

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 = 'C=C[C]=C[CH]C(26604)',
    structure = SMILES('[CH2]C=[C]C=CC'),
    E0 = (338.921,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,180],'cm^-1')),
        HinderedRotor(inertia=(2.72871,'amu*angstrom^2'), symmetry=1, barrier=(62.7384,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.968464,'amu*angstrom^2'), symmetry=1, barrier=(22.2669,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.7301,'amu*angstrom^2'), symmetry=1, barrier=(62.7705,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.53745,0.0463667,-1.1901e-05,-1.57978e-08,9.31935e-12,40858.4,21.6], Tmin=(100,'K'), Tmax=(968.725,'K')), NASAPolynomial(coeffs=[10.6019,0.0268685,-9.47277e-06,1.63757e-09,-1.11014e-13,38260.9,-26.1849], Tmin=(968.725,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(338.921,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(C=CJC=C) + radical(C=CC=CCJ)"""),
)

species(
    label = '[CH2]C=[C]C1OC1C(28558)',
    structure = SMILES('[CH2]C=[C]C1OC1C'),
    E0 = (317.127,'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=[1.13787,0.0497787,7.05009e-06,-5.41195e-08,2.8403e-11,38257.1,24.4293], Tmin=(100,'K'), Tmax=(888.336,'K')), NASAPolynomial(coeffs=[16.0429,0.0193677,-3.57528e-06,3.65267e-10,-1.96869e-14,34160.8,-53.8654], Tmin=(888.336,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(317.127,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Ethylene_oxide) + radical(Cds_S) + radical(Allyl_P)"""),
)

species(
    label = 'C[C]=C=CC(C)[O](29024)',
    structure = SMILES('CC#C[CH]C(C)[O]'),
    E0 = (341.413,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2100,2250,500,550,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,376.425,376.607,2758.45],'cm^-1')),
        HinderedRotor(inertia=(0.0011906,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150349,'amu*angstrom^2'), symmetry=1, barrier=(15.0965,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.756614,'amu*angstrom^2'), symmetry=1, barrier=(76.1387,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.757359,'amu*angstrom^2'), symmetry=1, barrier=(76.1414,'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=[1.17286,0.0553307,-2.71087e-05,-5.28056e-09,7.02863e-12,41170.5,28.396], Tmin=(100,'K'), Tmax=(931.378,'K')), NASAPolynomial(coeffs=[11.8065,0.0268361,-8.87683e-06,1.46735e-09,-9.6808e-14,38444.8,-26.1484], Tmin=(931.378,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(341.413,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtCs) + radical(CC(C)OJ) + radical(CCJCO)"""),
)

species(
    label = 'CC=C=[C]C(C)[O](29025)',
    structure = SMILES('C[CH]C#CC(C)[O]'),
    E0 = (288.519,'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=[1.14251,0.0538108,-1.51296e-05,-2.39623e-08,1.56396e-11,34812.2,27.426], Tmin=(100,'K'), Tmax=(896.513,'K')), NASAPolynomial(coeffs=[13.6167,0.0233811,-6.42438e-06,9.51272e-10,-6.02231e-14,31561.8,-37.046], Tmin=(896.513,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(288.519,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtCs) + radical(CC(C)OJ) + radical(Sec_Propargyl)"""),
)

species(
    label = 'CC=[C][CH]C(C)=O(25038)',
    structure = SMILES('CC=[C]C=C(C)[O]'),
    E0 = (144.112,'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=[0.56664,0.0706987,-6.76656e-05,3.52959e-08,-7.39361e-12,17460.3,25.0842], Tmin=(100,'K'), Tmax=(1157.87,'K')), NASAPolynomial(coeffs=[13.6778,0.0254039,-8.98584e-06,1.50928e-09,-9.8466e-14,14424.2,-40.091], Tmin=(1157.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(144.112,'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(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(C=C(C)OJ) + radical(C=CJC=C)"""),
)

species(
    label = '[CH2]C([O])C=C=CC(27816)',
    structure = SMILES('[CH2]C([O])C=C=CC'),
    E0 = (357.174,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,2995,3025,975,1000,1300,1375,400,500,1630,1680,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,282.192,282.216],'cm^-1')),
        HinderedRotor(inertia=(0.244396,'amu*angstrom^2'), symmetry=1, barrier=(13.7979,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.2447,'amu*angstrom^2'), symmetry=1, barrier=(13.7931,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.245014,'amu*angstrom^2'), symmetry=1, barrier=(13.7955,'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=[0.715503,0.0667091,-5.51761e-05,2.35413e-08,-4.05927e-12,43080.9,28.2451], Tmin=(100,'K'), Tmax=(1375.07,'K')), NASAPolynomial(coeffs=[14.7499,0.0258829,-1.06398e-05,1.94856e-09,-1.33448e-13,39221.3,-43.9327], Tmin=(1375.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(357.174,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + radical(CC(C)OJ) + radical(CJCO)"""),
)

species(
    label = '[CH2]C=C1[CH]C(C)O1(29026)',
    structure = SMILES('[CH2]C=C1[CH]C(C)O1'),
    E0 = (140.73,'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=[0.868945,0.0441985,4.95971e-05,-1.12975e-07,5.1916e-11,17061.6,18.0335], Tmin=(100,'K'), Tmax=(914.242,'K')), NASAPolynomial(coeffs=[23.5963,0.00927551,1.04721e-06,-3.87376e-10,2.26592e-14,10209.8,-104.32], Tmin=(914.242,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(140.73,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(2methyleneoxetane) + radical(Allyl_P) + radical(C=CCJCO)"""),
)

species(
    label = 'CC([O])C1[C]=CC1(29027)',
    structure = SMILES('CC([O])C1[C]=CC1'),
    E0 = (399.311,'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=[1.38187,0.0431304,1.56285e-05,-5.08522e-08,2.23405e-11,48133.2,24.8881], Tmin=(100,'K'), Tmax=(982.817,'K')), NASAPolynomial(coeffs=[14.3641,0.024829,-9.14826e-06,1.70794e-09,-1.23935e-13,43913.4,-46.0041], Tmin=(982.817,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(399.311,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(CC(C)OJ) + radical(cyclobutene-vinyl)"""),
)

species(
    label = 'CC=C=CC(C)=O(25040)',
    structure = SMILES('CC=C=CC(C)=O'),
    E0 = (-21.9406,'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=[2.215,0.0500371,-2.70862e-05,6.44469e-09,-5.98026e-13,-2586.64,20.4189], Tmin=(100,'K'), Tmax=(2300.15,'K')), NASAPolynomial(coeffs=[14.5104,0.0286552,-1.31424e-05,2.40328e-09,-1.58771e-13,-8242.89,-49.141], Tmin=(2300.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-21.9406,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + group(Cdd-CdsCds)"""),
)

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=CC(C)[O](29028)',
    structure = SMILES('[CH]=C=CC(C)[O]'),
    E0 = (336.088,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.855147,'amu*angstrom^2'), symmetry=1, barrier=(19.6615,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.85531,'amu*angstrom^2'), symmetry=1, barrier=(19.6653,'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=[1.49264,0.047426,-2.49313e-05,-4.64317e-09,6.21367e-12,40519.2,23.6384], Tmin=(100,'K'), Tmax=(969.211,'K')), NASAPolynomial(coeffs=[12.9425,0.0177095,-6.08259e-06,1.06145e-09,-7.34534e-14,37476,-35.4918], Tmin=(969.211,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(336.088,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CC(C)OJ) + radical(C=C=CJ)"""),
)

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 = (291.8,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (390.932,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (368.283,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (487.486,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (550.663,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (337.645,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (328.905,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (441.533,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (417.26,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (527.106,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (506.263,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (430.478,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (367.08,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (484.878,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (562.226,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (723.801,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (321.351,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (420.52,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (609.184,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (429.449,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (352.686,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (380.768,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (316.773,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (749.322,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (300.084,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (581.926,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (338.101,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (555.88,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (529.92,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (367.609,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (409.893,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (418.035,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (410.281,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (316.773,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (717.651,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=C[C]=CC(C)[O](27190)'],
    products = ['CH3CHO(37)', 'CH2CHCCH(26391)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['C=C[C]=CC(C)[O](27190)'],
    products = ['[CH2]C1[C]=CC(C)O1(28582)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.82166e+09,'s^-1'), n=0.527281, Ea=(99.1325,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;doublebond_intra_2H_pri;radadd_intra_O] + [R6;doublebond_intra_2H_pri;radadd_intra] for rate rule [R6;doublebond_intra_2H_pri;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C=C[C]=CC(C)=O(29016)'],
    products = ['C=C[C]=CC(C)[O](27190)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(3.97e+07,'cm^3/(mol*s)'), n=1.88, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2826 used for CO-CdCs_O;HJ
Exact match found for rate rule [CO-CdCs_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C=CC#CC(C)[O](29017)'],
    products = ['C=C[C]=CC(C)[O](27190)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(7.66e+08,'cm^3/(mol*s)'), n=1.64, Ea=(12.2591,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2703 used for Ct-Cs_Ct-Cd;HJ
Exact match found for rate rule [Ct-Cs_Ct-Cd;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', 'C=C=C=CC(C)[O](29018)'],
    products = ['C=C[C]=CC(C)[O](27190)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(6.23e+08,'cm^3/(mol*s)'), n=1.429, Ea=(16.6816,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 193 used for Ca_Ca;HJ
Exact match found for rate rule [Ca_Ca;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH3(17)', 'C=C[C]=CC=O(26908)'],
    products = ['C=C[C]=CC(C)[O](27190)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(2.61258,'m^3/(mol*s)'), n=1.485, Ea=(32.0285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CsJ-HHH] for rate rule [CO-CdH_O;CsJ-HHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CH3CHO(37)', '[CH]=[C]C=C(4699)'],
    products = ['C=C[C]=CC(C)[O](27190)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.0201871,'m^3/(mol*s)'), n=2.2105, Ea=(56.0866,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsH_O;YJ] for rate rule [CO-CsH_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C[CH][O](176)', 'CH2CHCCH(26391)'],
    products = ['C=C[C]=CC(C)[O](27190)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(0.0117197,'m^3/(mol*s)'), n=2.33233, Ea=(9.74423,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct-H_Ct-Cd;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=C[C]=CC(C)[O](27190)'],
    products = ['C=C[C]=C[C](C)O(27801)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(3.66008e+10,'s^-1'), n=0.776642, Ea=(125.46,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R2H_S;Y_rad_out;Cs_H_out_noH] + [R2H_S;O_rad_out;Cs_H_out] for rate rule [R2H_S;O_rad_out;Cs_H_out_noH]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C=CC=[C]C(C)[O](29019)'],
    products = ['C=C[C]=CC(C)[O](27190)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.75e+11,'s^-1'), n=0.633, Ea=(196.46,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_D;Cd_rad_out_Cs;Cd_H_out_singleDe]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C=C[C]=CC(C)[O](27190)'],
    products = ['C=[C]C=CC(C)[O](29020)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.806e+09,'s^-1'), n=1.172, Ea=(214.463,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C=C[C]=CC(C)[O](27190)'],
    products = ['[CH2]C(O)C=[C]C=C(26528)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(62433.6,'s^-1'), n=2.54422, Ea=(138.678,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;Y_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;O_rad_out;Cs_H_out] for rate rule [R3H_SS_Cs;O_rad_out;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C=C[C]=CC(C)[O](27190)'],
    products = ['C=C[C]=[C]C(C)O(27804)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(111914,'s^-1'), n=2.27675, Ea=(75.2806,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;O_rad_out;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C=C[C]=CC(C)[O](27190)'],
    products = ['[CH2]C=C[CH]C(C)=O(20275)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.28371e+09,'s^-1'), n=1.0541, Ea=(193.078,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using an average for rate rule [R3H_DS;Cd_rad_out_singleDe_Cd;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]=CC=CC(C)[O](29021)'],
    products = ['C=C[C]=CC(C)[O](27190)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(191.5,'s^-1'), n=3.05, Ea=(222.325,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_DS;Cd_rad_out_singleH;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2]C([O])C=CC=C(27806)'],
    products = ['C=C[C]=CC(C)[O](27190)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.71035e+12,'s^-1'), n=1.11009, Ea=(419.408,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSD;Y_rad_out;Cd_H_out_single] for rate rule [R4H_SSD;C_rad_out_2H;Cd_H_out_singleDe]
Euclidian distance = 2.44948974278
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C=C[C]=CC(C)[O](27190)'],
    products = ['C=[C][C]=CC(C)O(27807)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.658e+09,'s^-1'), n=0.699, Ea=(29.5516,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;Y_rad_out;Cd_H_out_doubleC] for rate rule [R5HJ_3;O_rad_out;Cd_H_out_doubleC]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['C=C[C]=CC(C)[O](27190)'],
    products = ['[CH]=C[C]=CC(C)O(27808)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(3.427,'s^-1'), n=3.311, Ea=(128.721,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;O_rad_out;Cd_H_out_singleH] for rate rule [R6HJ_3;O_rad_out;Cd_H_out_singleH]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C[CH][O](176)', '[CH]=[C]C=C(4699)'],
    products = ['C=C[C]=CC(C)[O](27190)'],
    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 = ['C=C[C]=CC(C)[O](27190)'],
    products = ['CC([O])C=C1[CH]C1(29022)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(5.605e+12,'s^-1'), n=0.275, Ea=(137.649,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 133 used for R3_D;doublebond_intra_pri_2H;radadd_intra_cddouble
Exact match found for rate rule [R3_D;doublebond_intra_pri_2H;radadd_intra_cddouble]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction21',
    reactants = ['C=C[C]=CC(C)[O](27190)'],
    products = ['CC1C=[C][CH]CO1(29023)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(9.91671e+09,'s^-1'), n=0.30082, Ea=(60.8864,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_linear;doublebond_intra_pri_2H;radadd_intra] for rate rule [R6_linear;doublebond_intra_pri_2H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C=C[C]=CC(C)[O](27190)'],
    products = ['C=CC=CC(C)=O(20281)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(2.6374e+09,'s^-1'), n=0.37, Ea=(88.9686,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad_De;XH_Rrad] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction23',
    reactants = ['C=C[C]=CC(C)[O](27190)'],
    products = ['C=C=C=CC(C)O(27811)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction24',
    reactants = ['CH2(S)(23)', 'C=C[C]=CC[O](26480)'],
    products = ['C=C[C]=CC(C)[O](27190)'],
    transitionState = 'TS24',
    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 = 'reaction25',
    reactants = ['C=C[C]=CC(C)[O](27190)'],
    products = ['C=CC1=CC(C)O1(28573)'],
    transitionState = 'TS25',
    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;O_rad;CdsinglepriDe_rad_out]
Euclidian distance = 2.44948974278
family: Birad_recombination"""),
)

reaction(
    label = 'reaction26',
    reactants = ['O(4)', 'C=C[C]=C[CH]C(26604)'],
    products = ['C=C[C]=CC(C)[O](27190)'],
    transitionState = 'TS26',
    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 [C_rad/H/OneDeC;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction27',
    reactants = ['C=C[C]=CC(C)[O](27190)'],
    products = ['[CH2]C=[C]C1OC1C(28558)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(4.64245e+09,'s^-1'), n=0.690807, Ea=(46.3011,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction28',
    reactants = ['C[C]=C=CC(C)[O](29024)'],
    products = ['C=C[C]=CC(C)[O](27190)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(606700,'s^-1'), n=2.347, Ea=(214.468,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 119 used for R2H_S;Cd_rad_out_double;Cs_H_out_2H
Exact match found for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction29',
    reactants = ['C=C[C]=CC(C)[O](27190)'],
    products = ['CC=C=[C]C(C)[O](29025)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(0.0029655,'s^-1'), n=4.271, Ea=(238.12,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SMM;C_rad_out_2H;Cd_H_out_single] for rate rule [R4H_SMM;C_rad_out_2H;Cd_H_out_singleNd]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction30',
    reactants = ['C=C[C]=CC(C)[O](27190)'],
    products = ['CC=[C][CH]C(C)=O(25038)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(2.21176e+06,'s^-1'), n=1.41298, Ea=(75.8094,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;C_rad_out_2H;XH_out] for rate rule [R5H_SMMS;C_rad_out_2H;XH_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH2]C([O])C=C=CC(27816)'],
    products = ['C=C[C]=CC(C)[O](27190)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(5436.63,'s^-1'), n=1.865, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R6H;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction32',
    reactants = ['C=C[C]=CC(C)[O](27190)'],
    products = ['[CH2]C=C1[CH]C(C)O1(29026)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(1.03419e+08,'s^-1'), n=1.06803, Ea=(126.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction33',
    reactants = ['C=C[C]=CC(C)[O](27190)'],
    products = ['CC([O])C1[C]=CC1(29027)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(1.53664e+10,'s^-1'), n=0.43543, Ea=(118.482,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;doublebond_intra_CdCdd;radadd_intra_cs2H] + [R4;doublebond_intra;radadd_intra_cs2H] for rate rule [R4;doublebond_intra_CdCdd;radadd_intra_cs2H]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction34',
    reactants = ['C=C[C]=CC(C)[O](27190)'],
    products = ['CC=C=CC(C)=O(25040)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction35',
    reactants = ['CH2(19)', '[CH]=C=CC(C)[O](29028)'],
    products = ['C=C[C]=CC(C)[O](27190)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_pri_rad;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '4586',
    isomers = [
        'C=C[C]=CC(C)[O](27190)',
    ],
    reactants = [
        ('CH3CHO(37)', 'CH2CHCCH(26391)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4586',
    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,
)

