species(
    label = '[CH2]CC([CH]C=C)C1CC1(5523)',
    structure = SMILES('[CH2]C=CC(C[CH2])C1CC1'),
    E0 = (354.66,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1390,370,380,2900,435,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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 = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.145554,0.0697239,1.82393e-05,-7.19354e-08,3.19552e-11,42824.1,36.8374], Tmin=(100,'K'), Tmax=(986.671,'K')), NASAPolynomial(coeffs=[19.4808,0.0409386,-1.51994e-05,2.82023e-09,-2.0282e-13,36479.3,-70.1109], Tmin=(986.671,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(354.66,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(RCCJ) + radical(Allyl_P)"""),
)

species(
    label = 'C2H4(19)(20)',
    structure = SMILES('C=C'),
    E0 = (42.0619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2334.71,'J/mol'), sigma=(3.971,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.9592,-0.00757051,5.7099e-05,-6.91588e-08,2.69884e-11,5089.78,4.0973], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.99183,0.0104834,-3.71721e-06,5.94628e-10,-3.5363e-14,4268.66,-0.269082], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(42.0619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(133.032,'J/(mol*K)'), label="""C2H4""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C7H10(434)(433)',
    structure = SMILES('C=CC=CC1CC1'),
    E0 = (166.094,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3581.72,'J/mol'), sigma=(6.12627,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=559.46 K, Pc=35.35 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.31576,0.0359345,6.36703e-05,-1.12617e-07,4.69038e-11,20094.2,23.9004], Tmin=(100,'K'), Tmax=(948.761,'K')), NASAPolynomial(coeffs=[18.388,0.0220841,-6.33094e-06,1.14581e-09,-8.83196e-14,14238.6,-71.3526], Tmin=(948.761,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(166.094,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopropane)"""),
)

species(
    label = '[CH2][CH]C1CCC1C1CC1(5792)',
    structure = SMILES('[CH2][CH]C1CCC1C1CC1'),
    E0 = (430.232,'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=[0.669855,0.0454875,8.47347e-05,-1.37208e-07,5.3937e-11,51889.7,34.711], Tmin=(100,'K'), Tmax=(978.688,'K')), NASAPolynomial(coeffs=[18.324,0.0421382,-1.55874e-05,2.96463e-09,-2.18887e-13,45138.9,-66.9147], Tmin=(978.688,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(430.232,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclopropane) + ring(Cyclobutane) + radical(Cs_S) + radical(RCCJ)"""),
)

species(
    label = 'H(3)(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 = '[CH2]C=CC(C=C)C1CC1(5793)',
    structure = SMILES('[CH2]C=CC(C=C)C1CC1'),
    E0 = (276.648,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3000,3100,440,815,1455,1000,2750,2850,2950,3050,3150,900,950,1000,1050,1100,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,1380,1390,370,380,2900,435,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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),
    ],
    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=[-0.135538,0.0729928,-3.00705e-06,-4.56059e-08,2.18104e-11,33437.7,33.104], Tmin=(100,'K'), Tmax=(1006.37,'K')), NASAPolynomial(coeffs=[18.1638,0.0408835,-1.56995e-05,2.9143e-09,-2.07366e-13,27697.3,-65.5169], Tmin=(1006.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(276.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(515.497,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]CC(C=C=C)C1CC1(5794)',
    structure = SMILES('[CH2]CC(C=C=C)C1CC1'),
    E0 = (379.765,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,2750,2850,2950,3050,3150,900,950,1000,1050,1100,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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),
    ],
    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=[-0.111812,0.0719232,4.5939e-07,-4.99636e-08,2.35701e-11,45839.6,35.4898], Tmin=(100,'K'), Tmax=(1000.46,'K')), NASAPolynomial(coeffs=[18.4737,0.0399974,-1.52172e-05,2.82499e-09,-2.01613e-13,39999.7,-64.7834], Tmin=(1000.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(379.765,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(515.497,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cdd-Cd)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(Cyclopropane) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C=C[CH]C1CC1(875)',
    structure = SMILES('[CH2]C=C[CH]C1CC1'),
    E0 = (346.059,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,3025,407.5,1350,352.5,3000,3100,440,815,1455,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,1085.31,1085.31,1085.31,1085.31,1085.31,1085.31,1085.31,1085.31,1085.31,1085.31,2241.85],'cm^-1')),
        HinderedRotor(inertia=(0.0514381,'amu*angstrom^2'), symmetry=1, barrier=(1.18266,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0514381,'amu*angstrom^2'), symmetry=1, barrier=(1.18266,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0514381,'amu*angstrom^2'), symmetry=1, barrier=(1.18266,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3576.14,'J/mol'), sigma=(6.33006,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=558.58 K, Pc=31.99 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.433,0.0353644,5.9581e-05,-1.01938e-07,4.11806e-11,41732.7,24.0344], Tmin=(100,'K'), Tmax=(966.925,'K')), NASAPolynomial(coeffs=[15.9923,0.0275418,-9.58281e-06,1.80165e-09,-1.34216e-13,36467.3,-58.3845], Tmin=(966.925,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(346.059,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(Allyl_P) + radical(Allyl_S)"""),
)

species(
    label = '[CH2]C=CC([CH]C)C1CC1(5795)',
    structure = SMILES('[CH2]C=CC([CH]C)C1CC1'),
    E0 = (343.956,'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=[-0.00116789,0.0678602,1.70914e-05,-6.58926e-08,2.85246e-11,41530.1,37.09], Tmin=(100,'K'), Tmax=(1004.64,'K')), NASAPolynomial(coeffs=[17.8305,0.0437666,-1.69657e-05,3.17875e-09,-2.2775e-13,35580.3,-60.8], Tmin=(1004.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(343.956,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(Allyl_P) + radical(Cs_S)"""),
)

species(
    label = '[CH2]CC(C=[C]C)C1CC1(5796)',
    structure = SMILES('[CH2]CC(C=[C]C)C1CC1'),
    E0 = (441.003,'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=[-0.223209,0.0773088,-1.66221e-05,-2.76457e-08,1.44215e-11,53205.8,37.3117], Tmin=(100,'K'), Tmax=(1041.8,'K')), NASAPolynomial(coeffs=[16.5501,0.0455783,-1.79757e-05,3.32164e-09,-2.33062e-13,47938,-52.8058], Tmin=(1041.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(441.003,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(RCCJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C=C[C](CC)C1CC1(5797)',
    structure = SMILES('[CH2]C=C[C](CC)C1CC1'),
    E0 = (281.395,'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=[0.0974843,0.0635654,3.42495e-05,-8.70783e-08,3.71066e-11,34004.3,32.4316], Tmin=(100,'K'), Tmax=(978.326,'K')), NASAPolynomial(coeffs=[18.4497,0.0422246,-1.5356e-05,2.82441e-09,-2.02708e-13,27843.8,-68.8377], Tmin=(978.326,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(281.395,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(Allyl_P) + radical(Allyl_T)"""),
)

species(
    label = '[CH2]CC([C]=CC)C1CC1(5798)',
    structure = SMILES('[CH2]CC([C]=CC)C1CC1'),
    E0 = (441.003,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,2950,3050,3150,900,950,1000,1050,1100,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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 = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.223209,0.0773088,-1.66221e-05,-2.76457e-08,1.44215e-11,53205.8,37.3117], Tmin=(100,'K'), Tmax=(1041.8,'K')), NASAPolynomial(coeffs=[16.5501,0.0455783,-1.79757e-05,3.32164e-09,-2.33062e-13,47938,-52.8058], Tmin=(1041.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(441.003,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(RCCJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C=CC(CC)[C]1CC1(5799)',
    structure = SMILES('[CH2]C=CC(CC)[C]1CC1'),
    E0 = (334.836,'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=[-0.154427,0.0770036,-1.97898e-05,-2.08948e-08,1.12083e-11,40433.3,36.2227], Tmin=(100,'K'), Tmax=(1074.27,'K')), NASAPolynomial(coeffs=[15.3058,0.0480328,-1.92644e-05,3.55637e-09,-2.47925e-13,35461.6,-47.1513], Tmin=(1074.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(334.836,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(Tertalkyl) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C=[C]C(CC)C1CC1(5800)',
    structure = SMILES('[CH2]C=[C]C(CC)C1CC1'),
    E0 = (387.256,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,2950,3050,3150,900,950,1000,1050,1100,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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 = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.226255,0.0737077,3.52305e-06,-5.44787e-08,2.5265e-11,46745.2,35.8145], Tmin=(100,'K'), Tmax=(999.013,'K')), NASAPolynomial(coeffs=[18.6099,0.0425457,-1.6139e-05,2.98697e-09,-2.1271e-13,40773.2,-66.0939], Tmin=(999.013,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(387.256,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(Allyl_P) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C[C](C=CC)C1CC1(5801)',
    structure = SMILES('[CH2]C[C](C=CC)C1CC1'),
    E0 = (335.142,'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=[0.115888,0.0670087,1.45322e-05,-6.05941e-08,2.63103e-11,40464.3,33.8723], Tmin=(100,'K'), Tmax=(1002.02,'K')), NASAPolynomial(coeffs=[16.1881,0.0455871,-1.73774e-05,3.20181e-09,-2.26547e-13,35097.8,-54.4051], Tmin=(1002.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(335.142,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(RCCJ) + radical(Allyl_T)"""),
)

species(
    label = '[CH2]C=CC(CC)C1[CH]C1(5802)',
    structure = SMILES('[CH2]C=CC(CC)C1[CH]C1'),
    E0 = (375.327,'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=[-0.030474,0.0697026,1.01008e-05,-5.75762e-08,2.53984e-11,45303.1,36.9864], Tmin=(100,'K'), Tmax=(1009.54,'K')), NASAPolynomial(coeffs=[17.2661,0.044672,-1.73448e-05,3.23185e-09,-2.30076e-13,39593.9,-57.6033], Tmin=(1009.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(375.327,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(cyclopropane) + radical(Allyl_P)"""),
)

species(
    label = '[CH2][C]=CC(CC)C1CC1(5803)',
    structure = SMILES('[CH2][C]=CC(CC)C1CC1'),
    E0 = (387.256,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,2950,3050,3150,900,950,1000,1050,1100,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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 = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.226255,0.0737077,3.52305e-06,-5.44787e-08,2.5265e-11,46745.2,35.8145], Tmin=(100,'K'), Tmax=(999.013,'K')), NASAPolynomial(coeffs=[18.6099,0.0425457,-1.6139e-05,2.98697e-09,-2.1271e-13,40773.2,-66.0939], Tmin=(999.013,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(387.256,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(Cds_S) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]CC(C=CC)[C]1CC1(5804)',
    structure = SMILES('[CH2]CC(C=CC)[C]1CC1'),
    E0 = (388.584,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,2750,2883.33,3016.67,3150,900,966.667,1033.33,1100,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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 = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.227956,0.0812763,-4.12073e-05,6.07565e-09,9.34366e-13,46897.6,38.0101], Tmin=(100,'K'), Tmax=(1297.64,'K')), NASAPolynomial(coeffs=[15.3818,0.047746,-1.931e-05,3.48856e-09,-2.36149e-13,41618.3,-46.0973], Tmin=(1297.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(388.584,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(RCCJ) + radical(Tertalkyl)"""),
)

species(
    label = '[CH2][CH]C(C=CC)C1CC1(5805)',
    structure = SMILES('[CH2][CH]C(C=CC)C1CC1'),
    E0 = (397.703,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,2950,3050,3150,900,950,1000,1050,1100,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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 = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.00749746,0.07139,-2.78081e-06,-3.94493e-08,1.78633e-11,47990.5,38.5674], Tmin=(100,'K'), Tmax=(1044.98,'K')), NASAPolynomial(coeffs=[15.772,0.0467992,-1.88032e-05,3.51378e-09,-2.48142e-13,42743.7,-47.5212], Tmin=(1044.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(397.703,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(RCCJ) + radical(Cs_S)"""),
)

species(
    label = '[CH2]CC(C=CC)C1[CH]C1(5806)',
    structure = SMILES('[CH2]CC(C=CC)C1[CH]C1'),
    E0 = (429.074,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2883.33,3016.67,3150,900,966.667,1033.33,1100,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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 = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0281046,0.0732981,-9.95714e-06,-3.09627e-08,1.4698e-11,51763.7,38.4869], Tmin=(100,'K'), Tmax=(1058.04,'K')), NASAPolynomial(coeffs=[15.288,0.0475742,-1.91096e-05,3.55014e-09,-2.49107e-13,46721.5,-44.7807], Tmin=(1058.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(429.074,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(cyclopropane) + radical(RCCJ)"""),
)

species(
    label = 'C2H4(T)(890)',
    structure = SMILES('[CH2][CH2]'),
    E0 = (318.146,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,180,1436.54,1437.15,2688.96,2689.16],'cm^-1')),
        HinderedRotor(inertia=(0.0257549,'amu*angstrom^2'), symmetry=1, barrier=(17.2441,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.40736,0.0100312,6.40927e-06,-1.41291e-08,5.92671e-12,38288.2,6.11703], Tmin=(100,'K'), Tmax=(954.26,'K')), NASAPolynomial(coeffs=[5.52249,0.00856173,-2.90743e-06,5.02353e-10,-3.44572e-14,37547.8,-5.75276], Tmin=(954.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.146,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""C2H4(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH]=C[CH2](891)',
    structure = SMILES('[CH]C=C'),
    E0 = (376.654,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,229.711,230.18,230.787],'cm^-1')),
        HinderedRotor(inertia=(1.33306,'amu*angstrom^2'), symmetry=1, barrier=(50.5153,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (40.0639,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.31912,0.00817959,3.34736e-05,-4.36194e-08,1.58213e-11,45331.5,10.6389], Tmin=(100,'K'), Tmax=(983.754,'K')), NASAPolynomial(coeffs=[5.36755,0.0170743,-6.35108e-06,1.1662e-09,-8.2762e-14,44095,-3.44606], Tmin=(983.754,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(376.654,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH2]C[CH]C1CC1(5807)',
    structure = SMILES('[CH2]C[CH]C1CC1'),
    E0 = (361.479,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2850,2950,3050,3150,900,950,1000,1050,1100,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.80103,0.0347985,3.13467e-05,-5.88359e-08,2.30197e-11,43566.9,25.6035], Tmin=(100,'K'), Tmax=(1007.13,'K')), NASAPolynomial(coeffs=[10.893,0.0314013,-1.23156e-05,2.31749e-09,-1.6612e-13,40076.5,-26.561], Tmin=(1007.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(361.479,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(RCCJ) + radical(Cs_S)"""),
)

species(
    label = '[CH2]CC(C1[CH]C1)C1CC1(5808)',
    structure = SMILES('[CH2]CC(C1[CH]C1)C1CC1'),
    E0 = (469.369,'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=[0.349318,0.0563989,5.12614e-05,-1.02771e-07,4.20587e-11,56604.8,36.3313], Tmin=(100,'K'), Tmax=(981.883,'K')), NASAPolynomial(coeffs=[18.1819,0.0419277,-1.55039e-05,2.90169e-09,-2.10777e-13,50298.6,-63.6546], Tmin=(981.883,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(469.369,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(540.441,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH) + ring(Cyclopropane) + ring(Cyclopropane) + radical(RCCJ) + radical(cyclopropane)"""),
)

species(
    label = '[CH2]C1[CH]C(CC1)C1CC1(5752)',
    structure = SMILES('[CH2]C1[CH]C(CC1)C1CC1'),
    E0 = (348.301,'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=[1.01363,0.0350519,0.000115747,-1.72746e-07,6.81772e-11,42026.3,33.6636], Tmin=(100,'K'), Tmax=(951.99,'K')), NASAPolynomial(coeffs=[18.4456,0.0390831,-1.23635e-05,2.23463e-09,-1.65535e-13,35205.7,-67.9692], Tmin=(951.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(348.301,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclopropane) + ring(Cyclopentane) + radical(Cs_S) + radical(Isobutyl)"""),
)

species(
    label = 'CH2(S)(21)(22)',
    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 = '[CH2]C=CC(C=C)C[CH2](5809)',
    structure = SMILES('[CH2]C=CC(C=C)C[CH2]'),
    E0 = (352.12,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,200,800,1600],'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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0492444,0.080913,-5.73192e-05,2.11421e-08,-3.22092e-12,42497,32.7125], Tmin=(100,'K'), Tmax=(1507.71,'K')), NASAPolynomial(coeffs=[15.6838,0.0394341,-1.60523e-05,2.89501e-09,-1.95289e-13,37782.6,-49.1344], Tmin=(1507.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(352.12,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_P) + radical(RCCJ)"""),
)

species(
    label = 'C=CC(C=CC)C1CC1(5810)',
    structure = SMILES('C=CC(C=CC)C1CC1'),
    E0 = (125.149,'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=[-0.168131,0.0758425,-1.26437e-05,-3.10896e-08,1.54258e-11,15215.6,32.9426], Tmin=(100,'K'), Tmax=(1042.88,'K')), NASAPolynomial(coeffs=[16.3068,0.0462164,-1.83079e-05,3.3924e-09,-2.38396e-13,9954.15,-55.9819], Tmin=(1042.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(125.149,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(540.441,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane)"""),
)

species(
    label = 'C=C=CC(CC)C1CC1(5811)',
    structure = SMILES('C=C=CC(CC)C1CC1'),
    E0 = (174.519,'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=[-0.149487,0.0711967,1.08769e-05,-6.21571e-08,2.79743e-11,21156.9,33.8384], Tmin=(100,'K'), Tmax=(995.728,'K')), NASAPolynomial(coeffs=[18.6811,0.0422893,-1.59841e-05,2.96723e-09,-2.1219e-13,15089.9,-68.5626], Tmin=(995.728,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(174.519,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(540.441,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cdd-Cd)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(Cyclopropane)"""),
)

species(
    label = 'C1=CC(CCC1)C1CC1(5526)',
    structure = SMILES('C1=CC(CCC1)C1CC1'),
    E0 = (52.9733,'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=[0.949354,0.0333075,0.000127981,-1.86935e-07,7.27927e-11,6511.57,27.2277], Tmin=(100,'K'), Tmax=(963.117,'K')), NASAPolynomial(coeffs=[20.0957,0.0388706,-1.31921e-05,2.50704e-09,-1.90153e-13,-1122.5,-84.9084], Tmin=(963.117,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(52.9733,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(552.912,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + ring(Cyclohexene)"""),
)

species(
    label = 'CH2(17)(18)',
    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 = '[CH2]C=CC([CH2])C1CC1(5812)',
    structure = SMILES('[CH2]C=CC([CH2])C1CC1'),
    E0 = (378.276,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2850,2950,3050,3150,900,950,1000,1050,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,1380,1390,370,380,2900,435,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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),
    ],
    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=[0.575051,0.0547853,3.39558e-05,-8.49497e-08,3.72067e-11,45638.1,32.001], Tmin=(100,'K'), Tmax=(954.531,'K')), NASAPolynomial(coeffs=[18.0702,0.0322749,-1.05057e-05,1.86207e-09,-1.33816e-13,39983.7,-63.7121], Tmin=(954.531,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(378.276,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(Isobutyl) + radical(Allyl_P)"""),
)

species(
    label = '[CH]=CC(C[CH2])C1CC1(5813)',
    structure = SMILES('[CH]=CC(C[CH2])C1CC1'),
    E0 = (486.283,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2750,2850,2950,3050,3150,900,950,1000,1050,1100,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,3120,650,792.5,1650,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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),
    ],
    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=[0.44655,0.059947,1.43125e-05,-6.04698e-08,2.70931e-11,58630.4,33.0285], Tmin=(100,'K'), Tmax=(984.37,'K')), NASAPolynomial(coeffs=[17.3194,0.0345281,-1.26976e-05,2.34806e-09,-1.6875e-13,53218.3,-58.7248], Tmin=(984.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(486.283,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(Cds_P) + radical(RCCJ)"""),
)

species(
    label = '[CH2]CC(=CC=C)C1CC1(5814)',
    structure = SMILES('[CH2]CC(=CC=C)C1CC1'),
    E0 = (309.64,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,350,440,435,1725,2950,3100,1380,975,1025,1650,2750,2850,2950,3050,3150,900,950,1000,1050,1100,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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),
    ],
    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=[-0.151715,0.0686882,1.97135e-05,-7.81598e-08,3.57728e-11,37411,34.6231], Tmin=(100,'K'), Tmax=(966.863,'K')), NASAPolynomial(coeffs=[21.4691,0.0340762,-1.16609e-05,2.13155e-09,-1.55167e-13,30667,-82.2107], Tmin=(966.863,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(309.64,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(515.497,'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-CdsCsCs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(RCCJ)"""),
)

species(
    label = 'cC3H5(942)',
    structure = SMILES('[CH]1CC1'),
    E0 = (280.638,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,894.067,894.232,894.285,894.395,894.487,894.502,894.998,3153.41],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (41.0718,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.5241,-0.00309069,7.19142e-05,-9.14793e-08,3.49771e-11,33782.5,9.37898], Tmin=(100,'K'), Tmax=(937.441,'K')), NASAPolynomial(coeffs=[9.02706,0.00813421,-1.57936e-06,2.78504e-10,-2.51215e-14,31225.8,-24.9477], Tmin=(937.441,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(280.638,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(182.918,'J/(mol*K)'), label="""cC3H5""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]CC=CC=C(1236)',
    structure = SMILES('[CH2]CC=CC=C'),
    E0 = (240.497,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3000,3100,440,815,1455,1000,357.901,358.931],'cm^-1')),
        HinderedRotor(inertia=(0.16272,'amu*angstrom^2'), symmetry=1, barrier=(14.8013,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161628,'amu*angstrom^2'), symmetry=1, barrier=(14.7664,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.162889,'amu*angstrom^2'), symmetry=1, barrier=(14.8191,'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=[1.37851,0.0456517,2.0177e-06,-3.50319e-08,1.66652e-11,29030.1,23.9091], Tmin=(100,'K'), Tmax=(981.656,'K')), NASAPolynomial(coeffs=[13.4534,0.024624,-8.90269e-06,1.62165e-09,-1.15324e-13,25301.9,-41.036], Tmin=(981.656,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(240.497,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C[C](CC=C)C1CC1(5815)',
    structure = SMILES('[CH2]C[C](CC=C)C1CC1'),
    E0 = (403.107,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,360,370,350,3000,3100,440,815,1455,1000,2750,2850,2950,3050,3150,900,950,1000,1050,1100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'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 = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.244845,0.0810892,-3.77044e-05,9.54838e-10,2.93103e-12,48645.4,38.4671], Tmin=(100,'K'), Tmax=(1203.02,'K')), NASAPolynomial(coeffs=[15.1494,0.0482296,-1.95828e-05,3.57495e-09,-2.4482e-13,43615.4,-44.1585], Tmin=(1203.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(403.107,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(Tertalkyl) + radical(RCCJ)"""),
)

species(
    label = '[CH2]CC(C[C]=C)C1CC1(5816)',
    structure = SMILES('[CH2]CC(C[C]=C)C1CC1'),
    E0 = (455.526,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2850,2950,3050,3150,900,950,1000,1050,1100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'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 = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.266238,0.077331,-1.34102e-05,-3.29726e-08,1.67323e-11,54955,37.8693], Tmin=(100,'K'), Tmax=(1028.74,'K')), NASAPolynomial(coeffs=[17.3056,0.0445527,-1.74448e-05,3.22926e-09,-2.27578e-13,49458.8,-56.544], Tmin=(1028.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(455.526,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(RCCJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2]CC(CC=C)[C]1CC1(5817)',
    structure = SMILES('[CH2]CC(CC=C)[C]1CC1'),
    E0 = (403.107,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2883.33,3016.67,3150,900,966.667,1033.33,1100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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 = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.244845,0.0810892,-3.77044e-05,9.54838e-10,2.93103e-12,48645.4,38.4671], Tmin=(100,'K'), Tmax=(1203.02,'K')), NASAPolynomial(coeffs=[15.1494,0.0482296,-1.95828e-05,3.57495e-09,-2.4482e-13,43615.4,-44.1585], Tmin=(1203.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(403.107,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(RCCJ) + radical(Tertalkyl)"""),
)

species(
    label = '[CH2][CH]C(CC=C)C1CC1(5818)',
    structure = SMILES('[CH2][CH]C(CC=C)C1CC1'),
    E0 = (412.226,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2850,2950,3050,3150,900,950,1000,1050,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'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 = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0375322,0.0714368,3.4131e-07,-4.46541e-08,2.01198e-11,49739.7,39.1321], Tmin=(100,'K'), Tmax=(1033.02,'K')), NASAPolynomial(coeffs=[16.5312,0.0457668,-1.82683e-05,3.42042e-09,-2.42574e-13,44263.1,-51.2799], Tmin=(1033.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(412.226,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(Cs_S) + radical(RCCJ)"""),
)

species(
    label = '[CH]=CCC(C[CH2])C1CC1(5819)',
    structure = SMILES('[CH]=CCC(C[CH2])C1CC1'),
    E0 = (464.78,'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=[-0.293549,0.0761135,-4.88481e-06,-4.5213e-08,2.18548e-11,56070.8,37.8957], Tmin=(100,'K'), Tmax=(1007.17,'K')), NASAPolynomial(coeffs=[18.5562,0.0425145,-1.62992e-05,3.02003e-09,-2.14538e-13,50180.9,-63.5681], Tmin=(1007.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(464.78,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(Cds_P) + radical(RCCJ)"""),
)

species(
    label = '[CH2]CC(CC=C)C1[CH]C1(5820)',
    structure = SMILES('[CH2]CC(CC=C)C1[CH]C1'),
    E0 = (443.597,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2883.33,3016.67,3150,900,966.667,1033.33,1100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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 = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0711295,0.0733245,-6.77993e-06,-3.62134e-08,1.69623e-11,53512.9,39.0442], Tmin=(100,'K'), Tmax=(1043.19,'K')), NASAPolynomial(coeffs=[16.0181,0.0465888,-1.86008e-05,3.46275e-09,-2.44024e-13,48254,-48.3738], Tmin=(1043.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(443.597,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(RCCJ) + radical(cyclopropane)"""),
)

species(
    label = '[CH]=C[CH]C(CC)C1CC1(5821)',
    structure = SMILES('[CH]C=CC(CC)C1CC1'),
    E0 = (368.599,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,1380,1390,370,380,2900,435,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.192574,0.0715155,2.02151e-05,-7.11139e-08,3.05728e-11,44501.4,36.0485], Tmin=(100,'K'), Tmax=(998.495,'K')), NASAPolynomial(coeffs=[17.4488,0.0491925,-1.88824e-05,3.48486e-09,-2.46935e-13,38568.3,-61.1033], Tmin=(998.495,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(368.599,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH]1[CH]C(CCC1)C1CC1(5789)',
    structure = SMILES('[CH]1[CH]C(CCC1)C1CC1'),
    E0 = (307.963,'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=[1.17934,0.037892,9.19568e-05,-1.27762e-07,4.56789e-11,37161.8,29.9075], Tmin=(100,'K'), Tmax=(1031.94,'K')), NASAPolynomial(coeffs=[12.1993,0.0564262,-2.4014e-05,4.67425e-09,-3.39274e-13,31626.1,-39.4053], Tmin=(1031.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(307.963,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(552.912,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + ring(Cyclopropane) + ring(Cyclohexane) + radical(Cs_S) + radical(cyclohexane)"""),
)

species(
    label = 'C=CC=C(CC)C1CC1(5822)',
    structure = SMILES('C=CC=C(CC)C1CC1'),
    E0 = (104.394,'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=[-0.192027,0.0679908,3.00412e-05,-9.02578e-08,4.01472e-11,12728.4,32.9812], Tmin=(100,'K'), Tmax=(965.934,'K')), NASAPolynomial(coeffs=[21.7005,0.0363284,-1.24052e-05,2.26854e-09,-1.65314e-13,5746.81,-86.1254], Tmin=(965.934,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(104.394,'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-CdsCsCs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopropane)"""),
)

species(
    label = 'C=CCC(C=C)C1CC1(5823)',
    structure = SMILES('C=CCC(C=C)C1CC1'),
    E0 = (137.942,'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=[0.071526,0.0635596,3.40351e-05,-8.74238e-08,3.72492e-11,16752.4,34.9036], Tmin=(100,'K'), Tmax=(982.398,'K')), NASAPolynomial(coeffs=[19.1879,0.0406912,-1.49756e-05,2.78984e-09,-2.01986e-13,10344,-70.4822], Tmin=(982.398,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(137.942,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(540.441,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(Cyclopropane)"""),
)

species(
    label = '[CH2]C[CH]C(C=C)C1CC1(5824)',
    structure = SMILES('[CH2]C[CH]C(C=C)C1CC1'),
    E0 = (409.948,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2850,2950,3050,3150,900,950,1000,1050,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'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 = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0369089,0.0711557,1.80625e-06,-4.67551e-08,2.10216e-11,49466,39.164], Tmin=(100,'K'), Tmax=(1027.66,'K')), NASAPolynomial(coeffs=[16.7022,0.0453643,-1.8003e-05,3.36776e-09,-2.39045e-13,43947.1,-52.1624], Tmin=(1027.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(409.948,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(RCCJ) + radical(Cs_S)"""),
)

species(
    label = '[CH2]CC([CH]C1CC1)C=C(5522)',
    structure = SMILES('[CH2]CC([CH]C1CC1)C=C'),
    E0 = (409.948,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,2750,2850,2950,3050,3150,900,950,1000,1050,1100,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'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 = (122.207,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0369173,0.0711558,1.8059e-06,-4.67547e-08,2.10214e-11,49466,39.1641], Tmin=(100,'K'), Tmax=(1027.66,'K')), NASAPolynomial(coeffs=[16.7023,0.0453642,-1.80029e-05,3.36775e-09,-2.39044e-13,43947.1,-52.1626], Tmin=(1027.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(409.948,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(Cs_S) + radical(RCCJ)"""),
)

species(
    label = 'C=CC1CCC1C1CC1(5527)',
    structure = SMILES('C=CC1CCC1C1CC1'),
    E0 = (159.296,'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=[0.752574,0.0378821,0.000117689,-1.79382e-07,7.09974e-11,19306.1,30.5792], Tmin=(100,'K'), Tmax=(959.72,'K')), NASAPolynomial(coeffs=[21.318,0.0365078,-1.19824e-05,2.26158e-09,-1.72368e-13,11474.6,-88.0272], Tmin=(959.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(159.296,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutane) + ring(Cyclopropane)"""),
)

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"""),
)

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 = 'Ar(8)',
    structure = SMILES('[Ar]'),
    E0 = (-6.19426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'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,-745,4.3663], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,-745,4.3663], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.19426,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ar""", comment="""Thermo library: BurkeH2O2"""),
)

transitionState(
    label = 'TS1',
    E0 = (354.66,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (430.232,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (498.482,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (603.356,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (436.99,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (502.355,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (562.392,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (475.996,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (602.924,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (464.239,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (431.564,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (464.239,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (401.103,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (427.155,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (507.828,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (486.927,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (489.867,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (669.969,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (738.132,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (580.596,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (414.77,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (779.064,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (379.633,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (379.633,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (362.861,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (759.839,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (867.846,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (526.37,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (530.507,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (486.353,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (529.045,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (655.722,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (529.882,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (536.77,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (622.854,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (485.228,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (500.876,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (442.138,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (432.907,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (443.629,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (569.884,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (569.884,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (362.568,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    products = ['C2H4(19)(20)', 'C7H10(434)(433)'],
    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 = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    products = ['[CH2][CH]C1CCC1C1CC1(5792)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.20551e+07,'s^-1'), n=1.225, Ea=(75.572,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 72.3 to 75.6 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)(3)', '[CH2]C=CC(C=C)C1CC1(5793)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(3.01e+08,'cm^3/(mol*s)'), n=1.6, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 10 used for Cds-CsH_Cds-HH;HJ
Exact match found for rate rule [Cds-CsH_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)(3)', '[CH2]CC(C=C=C)C1CC1(5794)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(4.42e+08,'cm^3/(mol*s)'), n=1.64, Ea=(11.7989,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2713 used for Ca_Cds-HH;HJ
Exact match found for rate rule [Ca_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C2H4(19)(20)', '[CH2]C=C[CH]C1CC1(875)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(7680,'cm^3/(mol*s)'), n=2.41, Ea=(48.8691,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 224 used for Cds-HH_Cds-HH;CsJ-CdCsH
Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdCsH]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    products = ['[CH2]C=CC([CH]C)C1CC1(5795)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(6.48e+07,'s^-1'), n=1.57, Ea=(147.695,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 106 used for R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)
Exact match found for rate rule [R2H_S;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 = 'reaction7',
    reactants = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    products = ['[CH2]CC(C=[C]C)C1CC1(5796)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.63e+08,'s^-1'), n=1.73, Ea=(207.731,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 123 used for R2H_S;C_rad_out_2H;Cd_H_out_doubleC
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    products = ['[CH2]C=C[C](CC)C1CC1(5797)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(4.59157e+08,'s^-1'), n=1.13, Ea=(121.336,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_noH]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]CC([C]=CC)C1CC1(5798)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(7.74e+09,'s^-1'), n=1.08, Ea=(161.921,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 198 used for R3H_DS;Cd_rad_out_Cs;Cs_H_out_2H
Exact match found for rate rule [R3H_DS;Cd_rad_out_Cs;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    products = ['[CH2]C=CC(CC)[C]1CC1(5799)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.86e+10,'s^-1'), n=0.58, Ea=(109.579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_2H;Cs_H_out_Cs2] for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_Cs2_cy3]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]C=[C]C(CC)C1CC1(5800)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS11',
    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 = 'reaction12',
    reactants = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    products = ['[CH2]C[C](C=CC)C1CC1(5801)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.86e+10,'s^-1'), n=0.58, Ea=(109.579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4H;C_rad_out_2H;Cs_H_out_Cs2] for rate rule [R4H_SDS;C_rad_out_2H;Cs_H_out_Cs2]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    products = ['[CH2]C=CC(CC)C1[CH]C1(5802)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(524000,'s^-1'), n=1.62, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 112 used for R5H_CCC;C_rad_out_2H;Cs_H_out_H/NonDeC
Exact match found for rate rule [R5H_CCC;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2][C]=CC(CC)C1CC1(5803)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS14',
    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_DSSS;Cd_rad_out;Cs_H_out_2H]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2]CC(C=CC)[C]1CC1(5804)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(7.37377e+07,'s^-1'), n=1.415, Ea=(119.244,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;C_rad_out_Cs2_cy3;Cs_H_out_2H] + [R5H_SSMS;C_rad_out_single;Cs_H_out_2H] for rate rule [R5H_SSMS;C_rad_out_Cs2_cy3;Cs_H_out_2H]
Euclidian distance = 4.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2][CH]C(C=CC)C1CC1(5805)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.45388e+06,'s^-1'), n=1.705, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5H_SSMS;Y_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]CC(C=CC)C1[CH]C1(5806)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(138.3,'s^-1'), n=3.21, Ea=(60.7935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R6H_RSSMS;C_rad_out_H/NonDeC;Cs_H_out_2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]C=C[CH]C1CC1(875)', 'C2H4(T)(890)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(5.42928e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C_rad/H/CdCs;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH]=C[CH2](891)', '[CH2]C[CH]C1CC1(5807)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(2.79546e+07,'m^3/(mol*s)'), n=-0.206, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C_rad/H/NonDeC] for rate rule [Cd_rad;C_rad/H/NonDeC]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    products = ['[CH2]CC(C1[CH]C1)C1CC1(5808)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R3_D;doublebond_intra_pri;radadd_intra_cs2H] for rate rule [R3_D;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    products = ['[CH2]C1[CH]C(CC1)C1CC1(5752)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1.89094e+07,'s^-1'), n=0.979167, Ea=(60.1101,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_CsCs_RH_D;doublebond_intra_pri;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction22',
    reactants = ['CH2(S)(21)(22)', '[CH2]C=CC(C=C)C[CH2](5809)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.56622e+08,'m^3/(mol*s)'), n=-0.441667, Ea=(7.08269,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;mb_db]
Euclidian distance = 0
family: 1+2_Cycloaddition"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    products = ['C=CC(C=CC)C1CC1(5810)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    products = ['C=C=CC(CC)C1CC1(5811)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    products = ['C1=CC(CCC1)C1CC1(5526)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(2.53377e+11,'s^-1'), n=0.0685, Ea=(8.20064,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6;C_rad_out_2H;Cpri_rad_out_2H] + [R6_SSSDS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R6_SSSDS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction26',
    reactants = ['CH2(17)(18)', '[CH2]C=CC([CH2])C1CC1(5812)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction27',
    reactants = ['CH2(17)(18)', '[CH]=CC(C[CH2])C1CC1(5813)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_pri_rad;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction28',
    reactants = ['H(3)(3)', '[CH2]CC(=CC=C)C1CC1(5814)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(7.17e+07,'cm^3/(mol*s)'), n=1.64, Ea=(4.93712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2570 used for Cds-CsCs_Cds-CdH;HJ
Exact match found for rate rule [Cds-CsCs_Cds-CdH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction29',
    reactants = ['cC3H5(942)', '[CH2]CC=CC=C(1236)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(922,'cm^3/(mol*s)'), n=2.41, Ea=(9.37216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 473 used for Cds-CsH_Cds-CdH;CsJ-CsCsH
Exact match found for rate rule [Cds-CsH_Cds-CdH;CsJ-CsCsH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction30',
    reactants = ['C7H10(434)(433)', 'C2H4(T)(890)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(0.00517591,'m^3/(mol*s)'), n=2.41374, Ea=(2.11244,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CsH_Cds-CdH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH2]C[C](CC=C)C1CC1(5815)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(2.94e+08,'s^-1'), n=1.27, Ea=(125.938,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 162 used for R2H_S;C_rad_out_Cs2;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;C_rad_out_Cs2;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction32',
    reactants = ['[CH2]CC(C[C]=C)C1CC1(5816)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(1.9054e+11,'s^-1'), n=0.853, Ea=(200.196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/(NonDeC/Cs)] for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/(NonDeC/Cs/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH2]CC(CC=C)[C]1CC1(5817)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(1.28e+07,'s^-1'), n=1.56, Ea=(126.775,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS_Cs;C_rad_out_Cs2;Cs_H_out_H/Cd] for rate rule [R3H_SS_Cs;C_rad_out_Cs2_cy3;Cs_H_out_H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction34',
    reactants = ['[CH2][CH]C(CC=C)C1CC1(5818)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(1.29711e+07,'s^-1'), n=1.52333, Ea=(124.544,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;Y_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction35',
    reactants = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    products = ['[CH]=CCC(C[CH2])C1CC1(5819)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(8.32e+10,'s^-1'), n=0.77, Ea=(268.194,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 195 used for R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH
Exact match found for rate rule [R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction36',
    reactants = ['[CH2]CC(CC=C)C1[CH]C1(5820)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(0.502,'s^-1'), n=3.86, Ea=(41.6308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 332 used for R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/Cd
Exact match found for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction37',
    reactants = ['[CH]=C[CH]C(CC)C1CC1(5821)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(22.7193,'s^-1'), n=3.21897, Ea=(132.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R6HJ_2;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction38',
    reactants = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    products = ['[CH]1[CH]C(CCC1)C1CC1(5789)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(9.63396e+08,'s^-1'), n=0.483333, Ea=(87.4777,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R6_linear;doublebond_intra_pri_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction39',
    reactants = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    products = ['C=CC=C(CC)C1CC1(5822)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(2.00399e+09,'s^-1'), n=0.37, Ea=(78.2471,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad;XH_Rrad_De] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction40',
    reactants = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    products = ['C=CCC(C=C)C1CC1(5823)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(5.2748e+09,'s^-1'), n=0.37, Ea=(88.9686,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad_De;XH_Rrad] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction41',
    reactants = ['[CH2]C[CH]C(C=C)C1CC1(5824)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS41',
    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-CsH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction42',
    reactants = ['[CH2]CC([CH]C1CC1)C=C(5522)'],
    products = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    transitionState = 'TS42',
    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-CsH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction43',
    reactants = ['[CH2]CC([CH]C=C)C1CC1(5523)'],
    products = ['C=CC1CCC1C1CC1(5527)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=-0.1525, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_H/OneDe;Cpri_rad_out_2H] + [R4_SSS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R4_SSS;C_rad_out_H/OneDe;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

network(
    label = '421',
    isomers = [
        '[CH2]CC([CH]C=C)C1CC1(5523)',
    ],
    reactants = [
        ('C2H4(19)(20)', 'C7H10(434)(433)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '421',
    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,
)

