species(
    label = '[CH]=C(C=C)C([CH2])CCC(28455)',
    structure = SMILES('[CH]=C(C=C)C([CH2])CCC'),
    E0 = (406.551,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.05333,0.0986757,-6.58471e-05,1.3092e-08,2.98155e-12,49089.6,38.3183], Tmin=(100,'K'), Tmax=(1009.48,'K')), NASAPolynomial(coeffs=[19.5976,0.0405524,-1.47043e-05,2.57874e-09,-1.75635e-13,43712.5,-67.488], Tmin=(1009.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(406.551,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Cds_P)"""),
)

species(
    label = 'C=CCCC(134)',
    structure = SMILES('C=CCCC'),
    E0 = (-40.302,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,434.463,434.474],'cm^-1')),
        HinderedRotor(inertia=(0.0736945,'amu*angstrom^2'), symmetry=1, barrier=(9.87096,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.073698,'amu*angstrom^2'), symmetry=1, barrier=(9.87114,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0736934,'amu*angstrom^2'), symmetry=1, barrier=(9.87114,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (70.1329,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3052.11,'J/mol'), sigma=(5.53315,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=476.73 K, Pc=40.88 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.9015,0.0362536,1.29132e-05,-3.55767e-08,1.43068e-11,-4763.1,19.8563], Tmin=(100,'K'), Tmax=(1027.61,'K')), NASAPolynomial(coeffs=[9.28067,0.0304042,-1.19376e-05,2.20664e-09,-1.55067e-13,-7487.42,-21.8213], Tmin=(1027.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-40.302,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH)"""),
)

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]C1C=C1C([CH2])CCC(28468)',
    structure = SMILES('[CH2]C1C=C1C([CH2])CCC'),
    E0 = (510.233,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.955244,0.101261,-8.42459e-05,3.90115e-08,-7.42886e-12,61551.7,37.1541], Tmin=(100,'K'), Tmax=(1249.52,'K')), NASAPolynomial(coeffs=[16.7032,0.044732,-1.63847e-05,2.80478e-09,-1.84698e-13,57138.8,-51.9711], Tmin=(1249.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(510.233,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + ring(Cyclopropene) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=C1C([CH2])CC1CCC(28469)',
    structure = SMILES('[CH]=C1C([CH2])CC1CCC'),
    E0 = (441.467,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[9.22061,0.0182815,0.000107959,-1.16221e-07,2.72634e-11,52791.7,-6.3268], Tmin=(100,'K'), Tmax=(1728.49,'K')), NASAPolynomial(coeffs=[81.7764,0.0399798,-7.54104e-05,1.79643e-08,-1.32321e-12,-614.612,-478.005], Tmin=(1728.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(441.467,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(540.441,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + 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 = '[CH]=C(C=C)C(=C)CCC(28470)',
    structure = SMILES('[CH]=C(C=C)C(=C)CCC'),
    E0 = (327.873,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,325,375,415,465,420,450,1700,1750,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (121.2,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.55483,0.0868334,-4.59552e-05,5.79883e-10,5.24889e-12,39609.4,33.5449], Tmin=(100,'K'), Tmax=(1066.62,'K')), NASAPolynomial(coeffs=[17.7067,0.0420915,-1.6422e-05,2.98915e-09,-2.0699e-13,34363.3,-62.0649], Tmin=(1066.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(327.873,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(511.34,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = 'npropyl(83)',
    structure = SMILES('[CH2]CC'),
    E0 = (87.0621,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.0928812,'amu*angstrom^2'), symmetry=1, barrier=(2.13552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.092914,'amu*angstrom^2'), symmetry=1, barrier=(2.13628,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (43.0877,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2218.31,'J/mol'), sigma=(4.982,'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=[3.02815,0.0147023,2.4051e-05,-3.66738e-08,1.38611e-11,10512.1,12.4699], Tmin=(100,'K'), Tmax=(984.464,'K')), NASAPolynomial(coeffs=[6.16543,0.0184495,-6.79029e-06,1.23049e-09,-8.63866e-14,9095.06,-6.67607], Tmin=(984.464,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(87.0621,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), label="""npropyl""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH]=C(C=C)C=C(26631)',
    structure = SMILES('[CH]=C(C=C)C=C'),
    E0 = (411.89,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3120,650,792.5,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180],'cm^-1')),
        HinderedRotor(inertia=(1.17526,'amu*angstrom^2'), symmetry=1, barrier=(27.0215,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.17459,'amu*angstrom^2'), symmetry=1, barrier=(27.0061,'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=[1.75262,0.0382342,7.41856e-06,-3.70507e-08,1.69951e-11,49629.8,19.502], Tmin=(100,'K'), Tmax=(974.113,'K')), NASAPolynomial(coeffs=[12.41,0.0212121,-7.54597e-06,1.37118e-09,-9.78936e-14,46284.8,-38.1462], Tmin=(974.113,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(411.89,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

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 = '[CH2][CH]CCC(137)',
    structure = SMILES('[CH2][CH]CCC'),
    E0 = (231.608,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,2520.07,2520.09],'cm^-1')),
        HinderedRotor(inertia=(0.115877,'amu*angstrom^2'), symmetry=1, barrier=(4.7946,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.115947,'amu*angstrom^2'), symmetry=1, barrier=(4.79475,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.32425,'amu*angstrom^2'), symmetry=1, barrier=(54.7442,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00289323,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.1329,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.95927,0.043164,-1.89531e-05,3.2896e-09,-1.25701e-13,27931,23.7177], Tmin=(100,'K'), Tmax=(1936.29,'K')), NASAPolynomial(coeffs=[12.6506,0.0264639,-1.01885e-05,1.70855e-09,-1.07054e-13,22781,-37.5335], Tmin=(1936.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(231.608,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) + radical(RCCJC)"""),
)

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])CCC(3292)',
    structure = SMILES('C#CC([CH2])CCC'),
    E0 = (274.198,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,750,770,3400,2100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,364.594,364.599],'cm^-1')),
        HinderedRotor(inertia=(0.100331,'amu*angstrom^2'), symmetry=1, barrier=(9.46762,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.000833866,'amu*angstrom^2'), symmetry=1, barrier=(9.46776,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.928394,'amu*angstrom^2'), symmetry=1, barrier=(87.5504,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.928374,'amu*angstrom^2'), symmetry=1, barrier=(87.5473,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.928212,'amu*angstrom^2'), symmetry=1, barrier=(87.5534,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1622,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.546715,0.0693488,-4.44704e-05,9.89947e-09,1.49854e-12,33108.6,28.5498], Tmin=(100,'K'), Tmax=(974.829,'K')), NASAPolynomial(coeffs=[12.228,0.0349152,-1.22561e-05,2.07283e-09,-1.36984e-13,30189.8,-30.7974], Tmin=(974.829,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(274.198,'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-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=C(C=C)[C](C)CCC(28471)',
    structure = SMILES('[CH]C(C=C)=C(C)CCC'),
    E0 = (305.509,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,325,375,415,465,420,450,1700,1750,200,800,1000,1200,1400,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.35796,0.103606,-7.43614e-05,2.7796e-08,-4.23782e-12,36948.9,36.6768], Tmin=(100,'K'), Tmax=(1534.33,'K')), NASAPolynomial(coeffs=[21.0345,0.0452281,-1.72899e-05,2.99835e-09,-1.97329e-13,30077.4,-80.9399], Tmin=(1534.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(305.509,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH]=C(C=C)C(C)[CH]CC(28472)',
    structure = SMILES('[CH]=C(C=C)C(C)[CH]CC'),
    E0 = (396.011,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.19395,0.0990846,-7.45142e-05,2.8867e-08,-4.50246e-12,47828.7,39.6224], Tmin=(100,'K'), Tmax=(1519.32,'K')), NASAPolynomial(coeffs=[21.9128,0.0382511,-1.44551e-05,2.51394e-09,-1.66196e-13,40807.3,-81.5195], Tmin=(1519.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(396.011,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cs_S)"""),
)

species(
    label = '[CH2][C](CCC)C(=C)C=C(28473)',
    structure = SMILES('[CH2]C(C=C)=C([CH2])CCC'),
    E0 = (204.379,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.795738,0.0892925,-3.41136e-05,-1.9968e-08,1.43268e-11,24768.1,35.3671], Tmin=(100,'K'), Tmax=(997.949,'K')), NASAPolynomial(coeffs=[19.8005,0.0418084,-1.54544e-05,2.78144e-09,-1.93928e-13,18910.9,-72.7053], Tmin=(997.949,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(204.379,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Allyl_P) + radical(C=CC=CCJ)"""),
)

species(
    label = '[CH2]C(CCC)C(=C)[C]=C(28474)',
    structure = SMILES('[CH2]C(CCC)C(=C)[C]=C'),
    E0 = (358.45,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.29805,0.104449,-8.74733e-05,3.98059e-08,-7.33094e-12,43312.5,38.3948], Tmin=(100,'K'), Tmax=(1303.75,'K')), NASAPolynomial(coeffs=[19.4374,0.040831,-1.42793e-05,2.37848e-09,-1.54051e-13,37905.7,-67.1416], Tmin=(1303.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(358.45,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CJC=C) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C([CH]CC)C(=C)C=C(28475)',
    structure = SMILES('[CH2]C([CH]CC)C(=C)C=C'),
    E0 = (353.997,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.853755,0.0946451,-6.27746e-05,1.62618e-08,2.22233e-13,42761,39.7582], Tmin=(100,'K'), Tmax=(1084.74,'K')), NASAPolynomial(coeffs=[17.944,0.0431925,-1.63284e-05,2.89896e-09,-1.97105e-13,37631.8,-57.3039], Tmin=(1084.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(353.997,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cs_S) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=C(C=C)C(C)C[CH]C(28476)',
    structure = SMILES('[CH]=C(C=C)C(C)C[CH]C'),
    E0 = (395.915,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.948275,0.0979239,-7.44831e-05,3.0046e-08,-4.94994e-12,47804.6,38.905], Tmin=(100,'K'), Tmax=(1429.37,'K')), NASAPolynomial(coeffs=[18.9344,0.0422843,-1.60951e-05,2.81396e-09,-1.87068e-13,42120.6,-64.1208], Tmin=(1429.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(395.915,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(RCCJC)"""),
)

species(
    label = '[CH]=C([C]=C)C(C)CCC(28477)',
    structure = SMILES('[CH]C(=C=C)C(C)CCC'),
    E0 = (376.374,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.987279,0.0998355,-6.7789e-05,2.38319e-08,-3.45767e-12,45454.6,37.2051], Tmin=(100,'K'), Tmax=(1577.62,'K')), NASAPolynomial(coeffs=[19.0046,0.0491468,-1.95942e-05,3.4659e-09,-2.30341e-13,39146.7,-68.359], Tmin=(1577.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(376.374,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cdd-Cd)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH]=CC(=C)C([CH2])CCC(28478)',
    structure = SMILES('[CH]=CC(=C)C([CH2])CCC'),
    E0 = (406.551,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.05331,0.0986754,-6.58464e-05,1.3091e-08,2.98197e-12,49089.6,38.3182], Tmin=(100,'K'), Tmax=(1009.47,'K')), NASAPolynomial(coeffs=[19.5976,0.0405525,-1.47044e-05,2.57876e-09,-1.75636e-13,43712.5,-67.4875], Tmin=(1009.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(406.551,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C(C[CH]C)C(=C)C=C(28479)',
    structure = SMILES('[CH2]C(C[CH]C)C(=C)C=C'),
    E0 = (353.901,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.959201,0.09732,-7.47755e-05,3.11625e-08,-5.31353e-12,42752.8,40.3214], Tmin=(100,'K'), Tmax=(1388.67,'K')), NASAPolynomial(coeffs=[18.1724,0.0422122,-1.52496e-05,2.58555e-09,-1.68845e-13,37439.3,-58.2591], Tmin=(1388.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(353.901,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(RCCJC)"""),
)

species(
    label = '[CH]=C(C=C)C(C)CC[CH2](28480)',
    structure = SMILES('[CH]=C(C=C)C(C)CC[CH2]'),
    E0 = (406.715,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.07759,0.0981897,-6.51851e-05,1.42686e-08,1.72372e-12,49110.9,38.413], Tmin=(100,'K'), Tmax=(1063.5,'K')), NASAPolynomial(coeffs=[20.0541,0.040887,-1.56429e-05,2.82045e-09,-1.94437e-13,43362,-70.7327], Tmin=(1063.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(406.715,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(RCCJ) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CC(=[CH])C(C)CCC(28481)',
    structure = SMILES('[CH]=CC(=[CH])C(C)CCC'),
    E0 = (448.565,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3115,3125,620,680,785,800,1600,1700,3010,987.5,1337.5,450,1655,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.20115,0.101127,-7.1908e-05,2.00632e-08,-3.55934e-14,54148.5,37.4731], Tmin=(100,'K'), Tmax=(1069.37,'K')), NASAPolynomial(coeffs=[20.5746,0.0402249,-1.5307e-05,2.74785e-09,-1.88826e-13,48316.2,-74.5371], Tmin=(1069.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(448.565,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_P)"""),
)

species(
    label = '[CH2]CCC([CH2])C(=C)C=C(28482)',
    structure = SMILES('[CH2]CCC([CH2])C(=C)C=C'),
    E0 = (364.701,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.937875,0.0958316,-5.94386e-05,7.6837e-09,4.58659e-12,44052.4,39.2874], Tmin=(100,'K'), Tmax=(1009.82,'K')), NASAPolynomial(coeffs=[19.1265,0.041133,-1.49942e-05,2.64063e-09,-1.80369e-13,38736.7,-63.9632], Tmin=(1009.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(364.701,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C(CCC)C1[CH]CC=1(28483)',
    structure = SMILES('[CH2]C(CCC)C1[CH]CC=1'),
    E0 = (373.08,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.023,0.0690308,1.52129e-05,-6.58381e-08,2.94044e-11,45033.3,33.8792], Tmin=(100,'K'), Tmax=(982.52,'K')), NASAPolynomial(coeffs=[17.5754,0.0433786,-1.58425e-05,2.87895e-09,-2.03652e-13,39355.1,-62.0103], Tmin=(982.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(373.08,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(cyclobutene-allyl) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=C1[CH]CCC1CCC(28484)',
    structure = SMILES('[CH]C1=CCCC1CCC'),
    E0 = (274.314,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0216753,0.0671524,3.12083e-05,-8.0108e-08,3.30301e-11,33155.8,32.7621], Tmin=(100,'K'), Tmax=(1003.56,'K')), NASAPolynomial(coeffs=[16.5756,0.0511881,-1.99467e-05,3.70737e-09,-2.63412e-13,27297.2,-59.9613], Tmin=(1003.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(274.314,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(540.441,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + ring(Cyclopentene) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'C=CC(=C)C(=C)CCC(28485)',
    structure = SMILES('C=CC(=C)C(=C)CCC'),
    E0 = (80.7773,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.45827,0.0830552,-2.84749e-05,-1.77514e-08,1.15121e-11,9888.69,32.7945], Tmin=(100,'K'), Tmax=(1041.56,'K')), NASAPolynomial(coeffs=[17.2766,0.0452362,-1.76314e-05,3.22858e-09,-2.25183e-13,4551.33,-61.3751], Tmin=(1041.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(80.7773,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

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 = '[CH]=C(C=C)C([CH2])CC(26541)',
    structure = SMILES('[CH]=C(C=C)C([CH2])CC'),
    E0 = (430.331,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.658357,'amu*angstrom^2'), symmetry=1, barrier=(15.1369,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.658289,'amu*angstrom^2'), symmetry=1, barrier=(15.1354,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.413876,'amu*angstrom^2'), symmetry=1, barrier=(15.1482,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0201855,'amu*angstrom^2'), symmetry=1, barrier=(15.14,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0201747,'amu*angstrom^2'), symmetry=1, barrier=(15.1319,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3541.99,'J/mol'), sigma=(6.33599,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=553.25 K, Pc=31.6 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.288468,0.082486,-4.70324e-05,-1.4862e-09,7.93038e-12,51921.9,33.3284], Tmin=(100,'K'), Tmax=(971.479,'K')), NASAPolynomial(coeffs=[18.0826,0.0331499,-1.14724e-05,1.984e-09,-1.35411e-13,47111.1,-61.1586], Tmin=(971.479,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(430.331,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C([CH]CCCC)C=C(28486)',
    structure = SMILES('[CH]C(C=C)=CCCCC'),
    E0 = (320.783,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.06813,0.0975424,-5.58837e-05,8.18484e-09,2.56988e-12,38775.5,37.1091], Tmin=(100,'K'), Tmax=(1111.8,'K')), NASAPolynomial(coeffs=[18.2339,0.0493216,-1.94598e-05,3.51368e-09,-2.4054e-13,33171.8,-63.9564], Tmin=(1111.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(320.783,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH]=C(C=C)C[CH]CCC(28451)',
    structure = SMILES('[CH]=C(C=C)C[CH]CCC'),
    E0 = (403.899,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.452448,0.0958161,-7.31589e-05,3.04696e-08,-5.3472e-12,48739.6,37.1879], Tmin=(100,'K'), Tmax=(1311.05,'K')), NASAPolynomial(coeffs=[14.5816,0.0499477,-2.06803e-05,3.7845e-09,-2.58747e-13,44797.4,-39.4146], Tmin=(1311.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(403.899,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(RCCJCC)"""),
)

species(
    label = 'C=CC1=CCC1CCC(28487)',
    structure = SMILES('C=CC1=CCC1CCC'),
    E0 = (115.362,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.206001,0.0692146,2.52542e-05,-8.35316e-08,3.72281e-11,14047.1,31.6217], Tmin=(100,'K'), Tmax=(972.282,'K')), NASAPolynomial(coeffs=[21.0358,0.0380544,-1.34214e-05,2.46825e-09,-1.78907e-13,7258.76,-83.9285], Tmin=(972.282,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(115.362,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(540.441,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclobutene)"""),
)

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

species(
    label = '[CH]=C([CH]CCC)C=C(26975)',
    structure = SMILES('[CH]C(C=C)=CCCC'),
    E0 = (344.564,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,200,800,1000,1200,1400,1600],'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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.276246,0.0810984,-3.65024e-05,-6.62698e-09,7.38704e-12,41606.5,32.0183], Tmin=(100,'K'), Tmax=(1049.73,'K')), NASAPolynomial(coeffs=[16.2368,0.0426921,-1.66547e-05,3.01657e-09,-2.08216e-13,36788.9,-54.883], Tmin=(1049.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(344.564,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(AllylJ2_triplet)"""),
)

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

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

transitionState(
    label = 'TS1',
    E0 = (406.551,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (510.399,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (465.545,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (550.485,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (521.367,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (430.943,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (532.555,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (581.353,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (508.851,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (547.97,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (598.68,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (628.876,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (450.86,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (493.16,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (517.365,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (809.984,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (444.774,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (459.433,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (481.605,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (478.095,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (683.192,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (544.606,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (521.193,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (469.951,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (850.193,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (566.486,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (566.486,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (414.835,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (726.127,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    products = ['C=CCCC(134)', '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 = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    products = ['[CH2]C1C=C1C([CH2])CCC(28468)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(2.54e+10,'s^-1'), n=0.69, Ea=(103.848,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 14 used for R4_D_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH
Exact match found for rate rule [R4_D_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    products = ['[CH]=C1C([CH2])CC1CCC(28469)'],
    transitionState = 'TS3',
    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 = 'reaction4',
    reactants = ['H(3)', '[CH]=C(C=C)C(=C)CCC(28470)'],
    products = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(72.3521,'m^3/(mol*s)'), n=1.66655, Ea=(10.8198,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-OneDeCs_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['npropyl(83)', '[CH]=C(C=C)C=C(26631)'],
    products = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.00238215,'m^3/(mol*s)'), n=2.41, Ea=(22.4155,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-OneDeH_Cds;CsJ-CsHH]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C=CCCC(134)', '[CH]=[C]C=C(4699)'],
    products = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.00168615,'m^3/(mol*s)'), n=2.52599, Ea=(19.6608,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CsH_Cds-HH;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2][CH]CCC(137)', 'CH2CHCCH(26391)'],
    products = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.0345031,'m^3/(mol*s)'), n=2.33733, Ea=(26.7584,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct-Cd_Ct-H;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C2H3(30)', 'C#CC([CH2])CCC(3292)'],
    products = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2340 used for Ct-Cs_Ct-H;CdsJ-H
Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH]=C(C=C)[C](C)CCC(28471)'],
    products = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    transitionState = 'TS9',
    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 = 'reaction10',
    reactants = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    products = ['[CH]=C(C=C)C(C)[CH]CC(28472)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.064e+06,'s^-1'), n=1.93, Ea=(141.419,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 108 used for R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    products = ['[CH2][C](CCC)C(=C)C=C(28473)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_DS;Cd_rad_out_singleH;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    products = ['[CH2]C(CCC)C(=C)[C]=C(28474)'],
    transitionState = 'TS12',
    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 = 'reaction13',
    reactants = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    products = ['[CH2]C([CH]CC)C(=C)C=C(28475)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(74200,'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_1H] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    products = ['[CH]=C(C=C)C(C)C[CH]C(28476)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(6.44e+09,'s^-1'), n=0.13, Ea=(86.6088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 131 used for R4H_SSS;C_rad_out_2H;Cs_H_out_H/NonDeC
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    products = ['[CH]=C([C]=C)C(C)CCC(28477)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(356.546,'s^-1'), n=2.79552, Ea=(110.814,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS;Y_rad_out;Cd_H_out_doubleC] + [R4H_SSS;C_rad_out_2H;XH_out] for rate rule [R4H_SSS;C_rad_out_2H;Cd_H_out_doubleC]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH]=CC(=C)C([CH2])CCC(28478)'],
    products = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(2.27529e+12,'s^-1'), n=1.09983, Ea=(403.433,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSD;Cd_rad_out_single;Cd_H_out_singleH] for rate rule [R4H_DSD;Cd_rad_out_singleH;Cd_H_out_singleH]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    products = ['[CH2]C(C[CH]C)C(=C)C=C(28479)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(315594,'s^-1'), n=1.73223, Ea=(38.2227,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5H;Cd_rad_out_singleH;Cs_H_out] + [R5H_RSSR;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R5H_DSSS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC]
Euclidian distance = 3.60555127546
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH]=C(C=C)C(C)CC[CH2](28480)'],
    products = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(68850,'s^-1'), n=1.68, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 111 used for R5H_CCC;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R5H_CCC;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH]=CC(=[CH])C(C)CCC(28481)'],
    products = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    transitionState = 'TS19',
    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 = 'reaction20',
    reactants = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    products = ['[CH2]CCC([CH2])C(=C)C=C(28482)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(2.17493e+06,'s^-1'), n=1.01509, Ea=(71.5445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_RSSSR;Y_rad_out;Cs_H_out_2H] for rate rule [R6H_DSSSS;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 3.60555127546
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH2][CH]CCC(137)', '[CH]=[C]C=C(4699)'],
    products = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    transitionState = 'TS21',
    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 = 'reaction22',
    reactants = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    products = ['[CH2]C(CCC)C1[CH]CC=1(28483)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.953e+11,'s^-1'), n=0.387, Ea=(138.055,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_D_D;doublebond_intra_pri;radadd_intra_cdsingleH] for rate rule [R4_D_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    products = ['[CH]=C1[CH]CCC1CCC(28484)'],
    transitionState = 'TS23',
    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 = 'reaction24',
    reactants = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    products = ['C=CC(=C)C(=C)CCC(28485)'],
    transitionState = 'TS24',
    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 = 'reaction25',
    reactants = ['CH2(S)(23)', '[CH]=C(C=C)C([CH2])CC(26541)'],
    products = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.31021e+06,'m^3/(mol*s)'), n=0.189, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;C_pri] for rate rule [carbene;C_pri/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene
Ea raised from -1.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    products = ['[CH]=C([CH]CCCC)C=C(28486)'],
    transitionState = 'TS26',
    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 = 'reaction27',
    reactants = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    products = ['[CH]=C(C=C)C[CH]CCC(28451)'],
    transitionState = 'TS27',
    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 = 'reaction28',
    reactants = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    products = ['C=CC1=CCC1CCC(28487)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;C_rad_out_2H;Ypri_rad_out] for rate rule [R4_SSD;C_rad_out_2H;CdsinglepriH_rad_out]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction29',
    reactants = ['CH2(19)', '[CH]=C([CH]CCC)C=C(26975)'],
    products = ['[CH]=C(C=C)C([CH2])CCC(28455)'],
    transitionState = 'TS29',
    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 = '4611',
    isomers = [
        '[CH]=C(C=C)C([CH2])CCC(28455)',
    ],
    reactants = [
        ('C=CCCC(134)', 'CH2CHCCH(26391)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4611',
    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,
)

