species(
    label = 'C#CC([CH2])C([CH2])C=C(26569)',
    structure = SMILES('C#CC([CH2])C([CH2])C=C'),
    E0 = (575.31,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,750,770,3400,2100,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,335.718,335.875],'cm^-1')),
        HinderedRotor(inertia=(3.70374e-05,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.904772,'amu*angstrom^2'), symmetry=1, barrier=(72.8523,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.906402,'amu*angstrom^2'), symmetry=1, barrier=(72.8519,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.128953,'amu*angstrom^2'), symmetry=1, barrier=(10.327,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.911175,'amu*angstrom^2'), symmetry=1, barrier=(72.8883,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.297611,0.0815261,-7.15621e-05,3.45681e-08,-6.60905e-12,69359.6,35.8367], Tmin=(100,'K'), Tmax=(1387.22,'K')), NASAPolynomial(coeffs=[16.3164,0.0281223,-7.87185e-06,1.1031e-09,-6.32268e-14,65279.1,-47.8477], Tmin=(1387.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(575.31,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CtCsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = 'butadiene13(2459)',
    structure = SMILES('C=CC=C'),
    E0 = (96.4553,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2995,3025,975,1000,1300,1375,400,500,1630,1680,180],'cm^-1')),
        HinderedRotor(inertia=(1.30712,'amu*angstrom^2'), symmetry=1, barrier=(30.0532,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'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=[2.80599,0.0102584,6.1726e-05,-9.01643e-08,3.59117e-11,11658.5,12.0621], Tmin=(100,'K'), Tmax=(946.047,'K')), NASAPolynomial(coeffs=[12.4694,0.0100554,-2.41207e-06,4.57077e-10,-3.93161e-14,8010.78,-43.6375], Tmin=(946.047,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(96.4553,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), label="""butadiene13""", comment="""Thermo library: DFT_QCI_thermo"""),
)

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][CH]C=C(2458)',
    structure = SMILES('[CH2]C=C[CH2]'),
    E0 = (274.714,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100],'cm^-1')),
        HinderedRotor(inertia=(0.210311,'amu*angstrom^2'), symmetry=1, barrier=(25.2351,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.779031,'amu*angstrom^2'), symmetry=1, barrier=(93.4717,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2985.34,'J/mol'), sigma=(5.28927,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=466.30 K, Pc=45.78 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.56318,0.0223429,1.87067e-05,-3.93099e-08,1.63982e-11,33100.5,13.4097], Tmin=(100,'K'), Tmax=(974.264,'K')), NASAPolynomial(coeffs=[9.82995,0.0151966,-5.22272e-06,9.67656e-10,-7.0786e-14,30607.7,-26.985], Tmin=(974.264,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(274.714,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = 'C#CC([CH2])C1CC1[CH2](27298)',
    structure = SMILES('C#CC([CH2])C1CC1[CH2]'),
    E0 = (600.013,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.637012,0.0587296,7.00307e-06,-5.92843e-08,3.06079e-11,72300.3,30.5565], Tmin=(100,'K'), Tmax=(902.043,'K')), NASAPolynomial(coeffs=[17.4283,0.0253884,-5.92834e-06,8.05706e-10,-5.10777e-14,67598.2,-57.9931], Tmin=(902.043,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(600.013,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CtCsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclopropane) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=C1CC1C([CH2])C=C(27299)',
    structure = SMILES('[CH]=C1CC1C([CH2])C=C'),
    E0 = (655.84,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.508692,0.0611736,-1.44711e-06,-4.56378e-08,2.32488e-11,79019.2,31.1603], Tmin=(100,'K'), Tmax=(953.536,'K')), NASAPolynomial(coeffs=[17.5084,0.0279423,-9.07589e-06,1.57839e-09,-1.11236e-13,74046.1,-59.1222], Tmin=(953.536,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(655.84,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(Methylene_cyclopropane) + radical(Isobutyl) + radical(Cds_P)"""),
)

species(
    label = 'C#CC1CC([CH2])C1[CH2](27300)',
    structure = SMILES('C#CC1CC([CH2])C1[CH2]'),
    E0 = (595.594,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.915917,0.0498278,3.27845e-05,-8.42993e-08,3.8788e-11,71761.2,28.8754], Tmin=(100,'K'), Tmax=(912.609,'K')), NASAPolynomial(coeffs=[16.9832,0.0265389,-6.40905e-06,9.25698e-10,-6.18216e-14,66865.8,-57.9243], Tmin=(912.609,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(595.594,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CtCsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutane) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=C1CC(C=C)C1[CH2](27301)',
    structure = SMILES('[CH]=C1CC(C=C)C1[CH2]'),
    E0 = (593.03,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[9.935,-0.00156472,0.000122276,-1.22488e-07,2.8508e-11,70998.4,-10.6546], Tmin=(100,'K'), Tmax=(1712.38,'K')), NASAPolynomial(coeffs=[75.7759,0.0327447,-7.25573e-05,1.75168e-08,-1.29801e-12,20870.4,-444.242], Tmin=(1712.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(593.03,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methylenecyclobutane) + radical(Cds_P) + radical(Isobutyl)"""),
)

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#CC([CH2])C(=C)C=C(27302)',
    structure = SMILES('C#CC([CH2])C(=C)C=C'),
    E0 = (452.02,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3010,987.5,1337.5,450,1655,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1380,1390,370,380,2900,435,350,440,435,1725,3000,3100,440,815,1455,1000,750,770,3400,2100,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.03125,'amu*angstrom^2'), symmetry=1, barrier=(23.7105,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.03144,'amu*angstrom^2'), symmetry=1, barrier=(23.7148,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.03087,'amu*angstrom^2'), symmetry=1, barrier=(23.7018,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.03116,'amu*angstrom^2'), symmetry=1, barrier=(23.7085,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (105.157,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.254927,0.0862255,-7.86394e-05,3.29108e-08,-3.8019e-12,54525.2,28.2262], Tmin=(100,'K'), Tmax=(957.701,'K')), NASAPolynomial(coeffs=[18.0421,0.0256535,-8.59123e-06,1.42886e-09,-9.44497e-14,50293.8,-63.05], Tmin=(957.701,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(452.02,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CtCsH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl)"""),
)

species(
    label = 'C#CC(=C)C([CH2])C=C(27303)',
    structure = SMILES('C#CC(=C)C([CH2])C=C'),
    E0 = (484.39,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3010,987.5,1337.5,450,1655,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1380,1390,370,380,2900,435,350,440,435,1725,3000,3100,440,815,1455,1000,750,770,3400,2100,222.475,222.487],'cm^-1')),
        HinderedRotor(inertia=(0.00341083,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.355241,'amu*angstrom^2'), symmetry=1, barrier=(12.465,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.638913,'amu*angstrom^2'), symmetry=1, barrier=(22.4356,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.06463,'amu*angstrom^2'), symmetry=1, barrier=(72.4523,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (105.157,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.349263,0.0788601,-7.41035e-05,3.90832e-08,-8.48659e-12,58391.4,28.5942], Tmin=(100,'K'), Tmax=(1101.55,'K')), NASAPolynomial(coeffs=[12.6042,0.0343584,-1.35032e-05,2.40646e-09,-1.62493e-13,55691.5,-31.7136], Tmin=(1101.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(484.39,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCtCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + radical(Isobutyl)"""),
)

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 = 'C2H3(30)',
    structure = SMILES('[CH]=C'),
    E0 = (286.361,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,677.08,1086.68,3788.01],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (27.0452,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1737.73,'J/mol'), sigma=(4.1,'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=[3.36378,0.000265766,2.79621e-05,-3.72987e-08,1.5159e-11,34475,7.9151], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.15027,0.00754021,-2.62998e-06,4.15974e-10,-2.45408e-14,33856.6,1.72812], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(286.361,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""C2H3""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C#CC([CH2])C=C(21151)',
    structure = SMILES('C#CC([CH2])C=C'),
    E0 = (401.813,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,750,770,3400,2100,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,180],'cm^-1')),
        HinderedRotor(inertia=(0.653514,'amu*angstrom^2'), symmetry=1, barrier=(15.0256,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.997784,'amu*angstrom^2'), symmetry=1, barrier=(22.941,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.09821,'amu*angstrom^2'), symmetry=1, barrier=(71.234,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (79.1198,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.15639,0.0582757,-5.41433e-05,2.76704e-08,-5.70638e-12,48432.9,21.7304], Tmin=(100,'K'), Tmax=(1172.92,'K')), NASAPolynomial(coeffs=[11.7971,0.0219871,-7.73454e-06,1.29215e-09,-8.39374e-14,45936.8,-31.3021], Tmin=(1172.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(401.813,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CtCsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl)"""),
)

species(
    label = 'C2H(33)',
    structure = SMILES('[C]#C'),
    E0 = (557.301,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([750,770,3400,2100],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (25.0293,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1737.73,'J/mol'), sigma=(4.1,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.89868,0.0132988,-2.80733e-05,2.89485e-08,-1.07502e-11,67061.6,6.18548], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.6627,0.00382492,-1.36633e-06,2.13455e-10,-1.23217e-14,67168.4,3.92206], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(557.301,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(62.3585,'J/(mol*K)'), label="""C2H""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]C(C=C)C=C(18999)',
    structure = SMILES('[CH2]C(C=C)C=C'),
    E0 = (260.262,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.16486,'amu*angstrom^2'), symmetry=1, barrier=(3.79045,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.165408,'amu*angstrom^2'), symmetry=1, barrier=(3.80306,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.14666,'amu*angstrom^2'), symmetry=1, barrier=(26.364,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (81.1357,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.22057,0.0552061,-3.78148e-05,1.41307e-08,-2.20455e-12,31407.2,23.4799], Tmin=(100,'K'), Tmax=(1478.14,'K')), NASAPolynomial(coeffs=[11.1866,0.0282371,-1.04471e-05,1.78735e-09,-1.1691e-13,28461,-28.495], Tmin=(1478.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(260.262,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Isobutyl)"""),
)

species(
    label = 'C#CC([CH2])[C](C)C=C(27304)',
    structure = SMILES('C#CC([CH2])C(C)=C[CH2]'),
    E0 = (478.231,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,1380,1390,370,380,2900,435,350,440,435,1725,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,750,770,3400,2100,273.549],'cm^-1')),
        HinderedRotor(inertia=(0.205842,'amu*angstrom^2'), symmetry=1, barrier=(10.9286,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.25261,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.25479,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.205694,'amu*angstrom^2'), symmetry=1, barrier=(10.9292,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.25325,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.11917,0.0887879,-8.75457e-05,4.7696e-08,-1.05786e-11,57667.9,29.155], Tmin=(100,'K'), Tmax=(1086.06,'K')), NASAPolynomial(coeffs=[14.3673,0.0354333,-1.38548e-05,2.46114e-09,-1.65912e-13,54521.3,-41.9295], Tmin=(1086.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(478.231,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CtCsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Allyl_P) + radical(Isobutyl)"""),
)

species(
    label = 'C#C[C](C)C([CH2])C=C(27305)',
    structure = SMILES('C#C[C](C)C([CH2])C=C'),
    E0 = (505.348,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([750,770,3400,2100,2175,525,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,360,370,350,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,285.706,285.738],'cm^-1')),
        HinderedRotor(inertia=(0.00791371,'amu*angstrom^2'), symmetry=1, barrier=(86.8703,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.49988,'amu*angstrom^2'), symmetry=1, barrier=(86.8701,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.114458,'amu*angstrom^2'), symmetry=1, barrier=(6.63037,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.49926,'amu*angstrom^2'), symmetry=1, barrier=(86.8706,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.4997,'amu*angstrom^2'), symmetry=1, barrier=(86.8707,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.22133,0.0785766,-6.15782e-05,2.0079e-08,3.56877e-13,60919.7,31.6117], Tmin=(100,'K'), Tmax=(881.963,'K')), NASAPolynomial(coeffs=[13.6464,0.0332329,-1.08953e-05,1.75063e-09,-1.11931e-13,57947.1,-34.8972], Tmin=(881.963,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(505.348,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CtCsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl) + radical(Tert_Propargyl)"""),
)

species(
    label = 'C#C[C]([CH2])C(C)C=C(27306)',
    structure = SMILES('[CH]=C=C([CH2])C(C)C=C'),
    E0 = (462.68,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0189857,0.0847702,-7.65738e-05,3.78384e-08,-7.64368e-12,55795.2,29.3591], Tmin=(100,'K'), Tmax=(1182.91,'K')), NASAPolynomial(coeffs=[14.6214,0.0352633,-1.37952e-05,2.45696e-09,-1.65954e-13,52331.6,-43.7312], Tmin=(1182.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(462.68,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(Allyl_P) + radical(C=C=CJ)"""),
)

species(
    label = 'C#CC([CH2])C(C)[C]=C(26581)',
    structure = SMILES('C#CC([CH2])C(C)[C]=C'),
    E0 = (608.07,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([750,770,3400,2100,2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,1685,370,346.654,3567.82],'cm^-1')),
        HinderedRotor(inertia=(0.156181,'amu*angstrom^2'), symmetry=1, barrier=(13.1159,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.976502,'amu*angstrom^2'), symmetry=1, barrier=(82.4596,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.979884,'amu*angstrom^2'), symmetry=1, barrier=(82.5209,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156716,'amu*angstrom^2'), symmetry=1, barrier=(13.0809,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.993785,'amu*angstrom^2'), symmetry=1, barrier=(82.5432,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0301223,0.0807078,-7.08754e-05,3.45879e-08,-6.83665e-12,73285.7,33.5674], Tmin=(100,'K'), Tmax=(1221.04,'K')), NASAPolynomial(coeffs=[14.9207,0.0317301,-1.07075e-05,1.73688e-09,-1.10546e-13,69634.6,-41.5471], Tmin=(1221.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(608.07,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CtCsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Cds_S) + radical(Isobutyl)"""),
)

species(
    label = 'C#CC(C)[C]([CH2])C=C(27307)',
    structure = SMILES('C#CC(C)C([CH2])=C[CH2]'),
    E0 = (424.648,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.420985,0.0878918,-7.7617e-05,3.56373e-08,-6.53844e-12,51240.4,28.7396], Tmin=(100,'K'), Tmax=(1313.17,'K')), NASAPolynomial(coeffs=[18.6246,0.0298784,-1.13508e-05,1.99585e-09,-1.33912e-13,46238.3,-68.3337], Tmin=(1313.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(424.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CtCsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = 'C#CC(C)C([CH2])[C]=C(27308)',
    structure = SMILES('C#CC(C)C([CH2])[C]=C'),
    E0 = (608.07,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([750,770,3400,2100,2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,1685,370,346.654,3567.82],'cm^-1')),
        HinderedRotor(inertia=(0.156181,'amu*angstrom^2'), symmetry=1, barrier=(13.1159,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.976502,'amu*angstrom^2'), symmetry=1, barrier=(82.4596,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.979884,'amu*angstrom^2'), symmetry=1, barrier=(82.5209,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156716,'amu*angstrom^2'), symmetry=1, barrier=(13.0809,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.993785,'amu*angstrom^2'), symmetry=1, barrier=(82.5432,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0301223,0.0807078,-7.08754e-05,3.45879e-08,-6.83665e-12,73285.7,33.5674], Tmin=(100,'K'), Tmax=(1221.04,'K')), NASAPolynomial(coeffs=[14.9207,0.0317301,-1.07075e-05,1.73688e-09,-1.10546e-13,69634.6,-41.5471], Tmin=(1221.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(608.07,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CtCsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Cds_S) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=CC(C)C([CH2])C#C(27309)',
    structure = SMILES('[CH]=CC(C)C([CH2])C#C'),
    E0 = (617.324,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,750,770,3400,2100,341.122],'cm^-1')),
        HinderedRotor(inertia=(0.142324,'amu*angstrom^2'), symmetry=1, barrier=(12.1609,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.140383,'amu*angstrom^2'), symmetry=1, barrier=(12.157,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00150635,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.920478,'amu*angstrom^2'), symmetry=1, barrier=(74.131,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.935672,'amu*angstrom^2'), symmetry=1, barrier=(74.1397,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.143067,0.077107,-5.39435e-05,1.13715e-08,2.99488e-12,74392.8,32.876], Tmin=(100,'K'), Tmax=(938.027,'K')), NASAPolynomial(coeffs=[15.3316,0.0310962,-1.0362e-05,1.71503e-09,-1.12946e-13,70718.2,-43.8266], Tmin=(938.027,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(617.324,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CtCsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Cds_P) + radical(Isobutyl)"""),
)

species(
    label = '[C]#CC(C)C([CH2])C=C(27310)',
    structure = SMILES('[C]#CC(C)C([CH2])C=C'),
    E0 = (707.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0303112,0.0803355,-7.1176e-05,3.56605e-08,-7.23332e-12,85229.3,33.8351], Tmin=(100,'K'), Tmax=(1210.39,'K')), NASAPolynomial(coeffs=[14.4725,0.0317341,-1.01109e-05,1.56676e-09,-9.64339e-14,81767.8,-38.6977], Tmin=(1210.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(707.372,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CtCsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl) + radical(Acetyl)"""),
)

species(
    label = '[CH]=CC([CH2])C(C)C#C(27311)',
    structure = SMILES('[CH]=CC([CH2])C(C)C#C'),
    E0 = (617.324,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,750,770,3400,2100,340.506],'cm^-1')),
        HinderedRotor(inertia=(0.147789,'amu*angstrom^2'), symmetry=1, barrier=(12.1595,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.147789,'amu*angstrom^2'), symmetry=1, barrier=(12.1595,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00145395,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.901181,'amu*angstrom^2'), symmetry=1, barrier=(74.146,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.90119,'amu*angstrom^2'), symmetry=1, barrier=(74.1459,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.143051,0.0771072,-5.39443e-05,1.13726e-08,2.9944e-12,74392.8,32.8761], Tmin=(100,'K'), Tmax=(938.032,'K')), NASAPolynomial(coeffs=[15.3316,0.0310961,-1.0362e-05,1.71502e-09,-1.12945e-13,70718.2,-43.8269], Tmin=(938.032,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(617.324,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CtCsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl) + radical(Cds_P)"""),
)

species(
    label = '[C]#CC([CH2])C(C)C=C(27312)',
    structure = SMILES('[C]#CC([CH2])C(C)C=C'),
    E0 = (707.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.29124,0.0764902,-5.74887e-05,1.75772e-08,6.31792e-13,85215.4,32.6853], Tmin=(100,'K'), Tmax=(901.912,'K')), NASAPolynomial(coeffs=[13.336,0.0336497,-1.12086e-05,1.82483e-09,-1.17762e-13,82251.7,-32.2866], Tmin=(901.912,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(707.372,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CtCsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Acetyl) + radical(Isobutyl)"""),
)

species(
    label = 'C#CC([CH2])C1[CH]CC1(27313)',
    structure = SMILES('C#CC([CH2])C1[CH]CC1'),
    E0 = (587.392,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.994484,0.0519553,1.41897e-05,-5.39304e-08,2.44931e-11,70767.9,30.8228], Tmin=(100,'K'), Tmax=(953.751,'K')), NASAPolynomial(coeffs=[13.6442,0.0335329,-1.13007e-05,1.95729e-09,-1.35336e-13,66779.9,-37.8628], Tmin=(953.751,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(587.392,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CtCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutane) + radical(cyclobutane) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C(C=C)C1[C]=CC1(27273)',
    structure = SMILES('[CH2]C(C=C)C1[C]=CC1'),
    E0 = (618.753,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.896779,0.0513751,2.09764e-05,-6.44651e-08,2.87364e-11,74545.8,30.962], Tmin=(100,'K'), Tmax=(960.88,'K')), NASAPolynomial(coeffs=[15.9166,0.0300899,-1.01747e-05,1.81426e-09,-1.2929e-13,69755.5,-50.8073], Tmin=(960.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(618.753,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutene) + radical(cyclobutene-vinyl) + radical(Isobutyl)"""),
)

species(
    label = 'C#CC1CC[CH]C1[CH2](27314)',
    structure = SMILES('C#CC1CC[CH]C1[CH2]'),
    E0 = (512.329,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.38512,0.038721,5.4377e-05,-9.83781e-08,4.12579e-11,61730.3,29.1293], Tmin=(100,'K'), Tmax=(934.035,'K')), NASAPolynomial(coeffs=[14.4521,0.0304565,-8.94536e-06,1.48759e-09,-1.04324e-13,57208.8,-44.1567], Tmin=(934.035,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(512.329,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CtCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclopentane) + radical(Isobutyl) + radical(Cs_S)"""),
)

species(
    label = '[CH2]C1[C]=CCC1C=C(27315)',
    structure = SMILES('[CH2]C1[C]=CCC1C=C'),
    E0 = (525.084,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.1824,0.0423047,4.72432e-05,-9.13014e-08,3.80935e-11,63272.2,28.3639], Tmin=(100,'K'), Tmax=(957.359,'K')), NASAPolynomial(coeffs=[15.8323,0.029936,-9.90199e-06,1.7809e-09,-1.29113e-13,58229,-53.3645], Tmin=(957.359,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(525.084,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopentene) + radical(cyclopentene-vinyl) + radical(Isobutyl)"""),
)

species(
    label = 'C#CC(C)C(=C)C=C(27316)',
    structure = SMILES('C#CC(C)C(=C)C=C'),
    E0 = (246.937,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.331557,0.0852241,-6.84851e-05,2.33815e-08,-1.42364e-12,29864.4,26.7198], Tmin=(100,'K'), Tmax=(1025.41,'K')), NASAPolynomial(coeffs=[18.5959,0.028449,-1.03867e-05,1.83279e-09,-1.25409e-13,25085.9,-69.442], Tmin=(1025.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(246.937,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CtCsH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH)"""),
)

species(
    label = 'C#CC(=C)C(C)C=C(27317)',
    structure = SMILES('C#CC(=C)C(C)C=C'),
    E0 = (279.308,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.326847,0.0772394,-6.17912e-05,2.66205e-08,-4.74938e-12,33728,26.891], Tmin=(100,'K'), Tmax=(1310.88,'K')), NASAPolynomial(coeffs=[13.8135,0.0360864,-1.47011e-05,2.67223e-09,-1.82172e-13,30192.1,-41.8253], Tmin=(1310.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(279.308,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCtCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH)"""),
)

species(
    label = 'C#CC([CH2])C[CH]C=C(26565)',
    structure = SMILES('C#CC([CH2])CC=C[CH2]'),
    E0 = (517.454,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.218991,0.074501,-4.63476e-05,4.60551e-09,4.93605e-12,62379.2,32.2873], Tmin=(100,'K'), Tmax=(952.65,'K')), NASAPolynomial(coeffs=[15.1165,0.0319601,-1.08728e-05,1.82972e-09,-1.21895e-13,58632.8,-43.6277], Tmin=(952.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(517.454,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CtCsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl) + radical(Allyl_P)"""),
)

species(
    label = 'C#CC([CH2])[CH]CC=C(27318)',
    structure = SMILES('C#CC([CH2])[CH]CC=C'),
    E0 = (572.742,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.363771,0.0755423,-6.15549e-05,2.83481e-08,-5.43554e-12,69019.5,34.4817], Tmin=(100,'K'), Tmax=(1231.34,'K')), NASAPolynomial(coeffs=[12.5027,0.0361089,-1.35175e-05,2.33979e-09,-1.55014e-13,66030.1,-26.6077], Tmin=(1231.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(572.742,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CtCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Cs_S) + radical(Isobutyl)"""),
)

species(
    label = 'C#C[CH]CC([CH2])C=C(26568)',
    structure = SMILES('C#C[CH]CC([CH2])C=C'),
    E0 = (525.563,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.190021,0.0815974,-7.22381e-05,3.55589e-08,-7.00565e-12,63370.5,33.7853], Tmin=(100,'K'), Tmax=(1298.25,'K')), NASAPolynomial(coeffs=[15.6646,0.0298069,-9.00093e-06,1.34069e-09,-8.03084e-14,59501.7,-45.8878], Tmin=(1298.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(525.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#CC[CH]C([CH2])C=C(27319)',
    structure = SMILES('C#CC[CH]C([CH2])C=C'),
    E0 = (573.895,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.320735,0.0757652,-6.17979e-05,2.83772e-08,-5.40345e-12,69160.4,34.6709], Tmin=(100,'K'), Tmax=(1243.11,'K')), NASAPolynomial(coeffs=[12.8711,0.0353817,-1.30694e-05,2.24475e-09,-1.48018e-13,66040.1,-28.6085], Tmin=(1243.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(573.895,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl) + radical(Cs_S)"""),
)

species(
    label = 'C#CC1CCC1C=C(26575)',
    structure = SMILES('C#CC1CCC1C=C'),
    E0 = (323.323,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.11767,0.0416371,5.59639e-05,-1.04462e-07,4.37956e-11,39010.3,26.0673], Tmin=(100,'K'), Tmax=(948.609,'K')), NASAPolynomial(coeffs=[17.313,0.0278985,-8.57331e-06,1.51652e-09,-1.11312e-13,33483.3,-64.1485], Tmin=(948.609,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(323.323,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CtCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutane)"""),
)

species(
    label = 'C=C[C]=CC[CH]C=C(26566)',
    structure = SMILES('[CH2]C=CCC=[C]C=C'),
    E0 = (454.991,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.164635,0.0727761,-3.71724e-05,-5.30304e-09,7.85742e-12,54871,30.9083], Tmin=(100,'K'), Tmax=(997.04,'K')), NASAPolynomial(coeffs=[16.6052,0.0312354,-1.14101e-05,2.03301e-09,-1.40736e-13,50379,-54.4454], Tmin=(997.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(454.991,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CJC=C) + radical(Allyl_P)"""),
)

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

species(
    label = 'C#CC([CH2])[CH]C=C(27320)',
    structure = SMILES('C#CC([CH2])C=C[CH2]'),
    E0 = (517.287,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,750,770,3400,2100,1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,595.865],'cm^-1')),
        HinderedRotor(inertia=(0.867688,'amu*angstrom^2'), symmetry=1, barrier=(19.9499,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.31029,'amu*angstrom^2'), symmetry=1, barrier=(76.1101,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.66054,'amu*angstrom^2'), symmetry=1, barrier=(15.1871,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.31154,'amu*angstrom^2'), symmetry=1, barrier=(76.1387,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (92.1384,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.48162,0.0716744,-6.71852e-05,3.39252e-08,-6.87057e-12,62346.7,26.2394], Tmin=(100,'K'), Tmax=(1196.09,'K')), NASAPolynomial(coeffs=[14.3372,0.025338,-9.07503e-06,1.53606e-09,-1.00729e-13,59032.2,-43.0865], Tmin=(1196.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(517.287,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CtCsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl) + radical(Allyl_P)"""),
)

species(
    label = '[CH]=C=CC([CH2])C=C(27276)',
    structure = SMILES('C#C[CH]C([CH2])C=C'),
    E0 = (549.344,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,750,770,3400,2100,391.962,2078.87],'cm^-1')),
        HinderedRotor(inertia=(0.66329,'amu*angstrom^2'), symmetry=1, barrier=(72.3212,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.663234,'amu*angstrom^2'), symmetry=1, barrier=(72.3211,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0899917,'amu*angstrom^2'), symmetry=1, barrier=(9.81175,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.663296,'amu*angstrom^2'), symmetry=1, barrier=(72.3211,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (92.1384,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.420634,0.0672264,-5.9801e-05,2.93021e-08,-5.63476e-12,66209.5,29.3489], Tmin=(100,'K'), Tmax=(1415.18,'K')), NASAPolynomial(coeffs=[14.021,0.0225392,-5.81535e-06,7.5184e-10,-4.02755e-14,62985.5,-38.7782], Tmin=(1415.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(549.344,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl) + radical(Isobutyl)"""),
)

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 = (575.31,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (612.548,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (655.84,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (634.305,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (640.323,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (663.812,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (711.788,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (575.31,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (701.897,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (575.31,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (837.224,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (681.573,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (708.69,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (693.25,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (759.949,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (693.25,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (652.378,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (661.633,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (803.413,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (650.364,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (747.271,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (726.298,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (699.575,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (705.991,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (689.952,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (633.886,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (638.711,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (638.711,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (735.246,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (735.246,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (735.246,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (735.246,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (583.595,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (775.552,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (898.849,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (930.907,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C#CC([CH2])C([CH2])C=C(26569)'],
    products = ['butadiene13(2459)', '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#CC([CH2])C([CH2])C=C(26569)'],
    products = ['C#CC([CH2])C1CC1[CH2](27298)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.32e+08,'s^-1'), n=0.97, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 335 used for R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H
Exact match found for rate rule [R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['C#CC([CH2])C([CH2])C=C(26569)'],
    products = ['[CH]=C1CC1C([CH2])C=C(27299)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.881e+08,'s^-1'), n=1.062, Ea=(80.5299,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 18 used for R4_S_T;triplebond_intra_H;radadd_intra_cs2H
Exact match found for rate rule [R4_S_T;triplebond_intra_H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 78.7 to 80.5 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction4',
    reactants = ['C#CC([CH2])C([CH2])C=C(26569)'],
    products = ['C#CC1CC([CH2])C1[CH2](27300)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(2.07e+06,'s^-1'), n=1.46, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 343 used for R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cs2H
Exact match found for rate rule [R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C#CC([CH2])C([CH2])C=C(26569)'],
    products = ['[CH]=C1CC(C=C)C1[CH2](27301)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.46159e+06,'s^-1'), n=1.55572, Ea=(65.0129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra_cs2H] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_cs2H]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction6',
    reactants = ['H(3)', 'C#CC([CH2])C(=C)C=C(27302)'],
    products = ['C#CC([CH2])C([CH2])C=C(26569)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(4.88727,'m^3/(mol*s)'), n=1.9687, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 18 used for Cds-CdCs_Cds-HH;HJ
Exact match found for rate rule [Cds-CdCs_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from -8.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction7',
    reactants = ['H(3)', 'C#CC(=C)C([CH2])C=C(27303)'],
    products = ['C#CC([CH2])C([CH2])C=C(26569)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(9.17e+07,'cm^3/(mol*s)'), n=1.64, Ea=(15.6063,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2632 used for Cds-CtCs_Cds-HH;HJ
Exact match found for rate rule [Cds-CtCs_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['butadiene13(2459)', '[CH]=[C]C=C(4699)'],
    products = ['C#CC([CH2])C([CH2])C=C(26569)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(0.0136943,'m^3/(mol*s)'), n=2.49, Ea=(27.2712,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CdH_Cds-HH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 23.9 to 27.3 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction9',
    reactants = ['C2H3(30)', 'C#CC([CH2])C=C(21151)'],
    products = ['C#CC([CH2])C([CH2])C=C(26569)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 432 used for Cds-CsH_Cds-HH;CdsJ-H
Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2][CH]C=C(2458)', 'CH2CHCCH(26391)'],
    products = ['C#CC([CH2])C([CH2])C=C(26569)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(0.00589682,'m^3/(mol*s)'), n=2.48333, Ea=(26.4087,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CtH_Cds-HH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 21.9 to 26.4 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction11',
    reactants = ['C2H(33)', '[CH2]C(C=C)C=C(18999)'],
    products = ['C#CC([CH2])C([CH2])C=C(26569)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(0.00337229,'m^3/(mol*s)'), n=2.52599, Ea=(19.6608,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-HH;CJ] for rate rule [Cds-CsH_Cds-HH;CtJ_Ct]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C#CC([CH2])[C](C)C=C(27304)'],
    products = ['C#CC([CH2])C([CH2])C=C(26569)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(2.307e+09,'s^-1'), n=1.31, Ea=(203.342,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 163 used for R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H
Exact match found for rate rule [R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C#C[C](C)C([CH2])C=C(27305)'],
    products = ['C#CC([CH2])C([CH2])C=C(26569)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(2.307e+09,'s^-1'), n=1.31, Ea=(203.342,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 163 used for R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H
Exact match found for rate rule [R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C#CC([CH2])C([CH2])C=C(26569)'],
    products = ['C#C[C]([CH2])C(C)C=C(27306)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(83345.1,'s^-1'), n=2.17519, Ea=(117.939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_2H;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C#CC([CH2])C(C)[C]=C(26581)'],
    products = ['C#CC([CH2])C([CH2])C=C(26569)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(2.304e+09,'s^-1'), n=1.24, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 204 used for R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H
Exact match found for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C#CC([CH2])C([CH2])C=C(26569)'],
    products = ['C#CC(C)[C]([CH2])C=C(27307)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(83345.1,'s^-1'), n=2.17519, Ea=(117.939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_2H;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C#CC(C)C([CH2])[C]=C(27308)'],
    products = ['C#CC([CH2])C([CH2])C=C(26569)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(111300,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Cd_rad_out;Cs_H_out] for rate rule [R4H_SSS;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 2.44948974278
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH]=CC(C)C([CH2])C#C(27309)'],
    products = ['C#CC([CH2])C([CH2])C=C(26569)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(111300,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[C]#CC(C)C([CH2])C=C(27310)'],
    products = ['C#CC([CH2])C([CH2])C=C(26569)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.39293e+07,'s^-1'), n=1.32074, Ea=(96.0416,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Y_rad_out;Cs_H_out_2H] for rate rule [R4H_TSS;Ct_rad_out;Cs_H_out_2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH]=CC([CH2])C(C)C#C(27311)'],
    products = ['C#CC([CH2])C([CH2])C=C(26569)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(408000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R5H;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R5H_DSSS;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[C]#CC([CH2])C(C)C=C(27312)'],
    products = ['C#CC([CH2])C([CH2])C=C(26569)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(263079,'s^-1'), n=1.73643, Ea=(39.8993,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cs_H_out_2H] for rate rule [R5H_TSSS;Ct_rad_out;Cs_H_out_2H]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH2][CH]C=C(2458)', '[CH]=[C]C=C(4699)'],
    products = ['C#CC([CH2])C([CH2])C=C(26569)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.49215e+07,'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
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['C#CC([CH2])C([CH2])C=C(26569)'],
    products = ['C#CC([CH2])C1[CH]CC1(27313)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(2.01e+08,'s^-1'), n=1.02, Ea=(124.265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 18 used for R4_Cs_RR_D;doublebond_intra_pri_2H;radadd_intra_cs2H
Exact match found for rate rule [R4_Cs_RR_D;doublebond_intra_pri_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C#CC([CH2])C([CH2])C=C(26569)'],
    products = ['[CH2]C(C=C)C1[C]=CC1(27273)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(3.27074e+08,'s^-1'), n=0.924088, Ea=(130.68,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_cs2H] for rate rule [R4_S_T;triplebond_intra_H;radadd_intra_cs2H]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C#CC([CH2])C([CH2])C=C(26569)'],
    products = ['C#CC1CC[CH]C1[CH2](27314)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.12e+09,'s^-1'), n=0.63, Ea=(114.642,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 3 used for R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cs2H
Exact match found for rate rule [R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction26',
    reactants = ['C#CC([CH2])C([CH2])C=C(26569)'],
    products = ['[CH2]C1[C]=CCC1C=C(27315)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(3.47e+11,'s^-1'), n=0.15, Ea=(58.576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_T;triplebond_intra_H;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_cs2H]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction27',
    reactants = ['C#CC([CH2])C([CH2])C=C(26569)'],
    products = ['C#CC(C)C(=C)C=C(27316)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction28',
    reactants = ['C#CC([CH2])C([CH2])C=C(26569)'],
    products = ['C#CC(=C)C(C)C=C(27317)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction29',
    reactants = ['C#CC([CH2])C([CH2])C=C(26569)'],
    products = ['C#CC([CH2])C[CH]C=C(26565)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction30',
    reactants = ['C#CC([CH2])C([CH2])C=C(26569)'],
    products = ['C#CC([CH2])[CH]CC=C(27318)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction31',
    reactants = ['C#CC([CH2])C([CH2])C=C(26569)'],
    products = ['C#C[CH]CC([CH2])C=C(26568)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction32',
    reactants = ['C#CC([CH2])C([CH2])C=C(26569)'],
    products = ['C#CC[CH]C([CH2])C=C(27319)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction33',
    reactants = ['C#CC([CH2])C([CH2])C=C(26569)'],
    products = ['C#CC1CCC1C=C(26575)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 2 used for R4_SSS;C_rad_out_2H;Cpri_rad_out_2H
Exact match found for rate rule [R4_SSS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction34',
    reactants = ['C#CC([CH2])C([CH2])C=C(26569)'],
    products = ['C=C[C]=CC[CH]C=C(26566)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(2.214e+09,'s^-1'), n=0.749, Ea=(200.242,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 2 used for hex_1_ene_5_yne
Exact match found for rate rule [hex_1_ene_5_yne]
Euclidian distance = 0
family: 6_membered_central_C-C_shift"""),
)

reaction(
    label = 'reaction35',
    reactants = ['CH2(19)', 'C#CC([CH2])[CH]C=C(27320)'],
    products = ['C#CC([CH2])C([CH2])C=C(26569)'],
    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 [C_rad/H/OneDeC;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction36',
    reactants = ['CH2(19)', '[CH]=C=CC([CH2])C=C(27276)'],
    products = ['C#CC([CH2])C([CH2])C=C(26569)'],
    transitionState = 'TS36',
    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/H/OneDeC;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '4539',
    isomers = [
        'C#CC([CH2])C([CH2])C=C(26569)',
    ],
    reactants = [
        ('butadiene13(2459)', 'CH2CHCCH(26391)'),
        ('[CH2][CH]C=C(2458)', 'CH2CHCCH(26391)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4539',
    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,
)

