species(
    label = '[CH2]C(CC)C[CH]C(798)',
    structure = SMILES('[CH2]C(CC)C[CH]C'),
    E0 = (181.537,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,208.447,816.894,1667.58],'cm^-1')),
        HinderedRotor(inertia=(0.146575,'amu*angstrom^2'), symmetry=1, barrier=(3.56342,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.146575,'amu*angstrom^2'), symmetry=1, barrier=(3.56342,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.146575,'amu*angstrom^2'), symmetry=1, barrier=(3.56342,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.146575,'amu*angstrom^2'), symmetry=1, barrier=(3.56342,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.146575,'amu*angstrom^2'), symmetry=1, barrier=(3.56342,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.146575,'amu*angstrom^2'), symmetry=1, barrier=(3.56342,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.1861,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.660996,0.0715562,-4.16094e-05,1.29749e-08,-1.74724e-12,21954.9,32.5515], Tmin=(100,'K'), Tmax=(1590.37,'K')), NASAPolynomial(coeffs=[10.4816,0.0468559,-1.83124e-05,3.20899e-09,-2.12055e-13,18831.3,-19.3833], Tmin=(1590.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(181.537,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(RCCJC)"""),
)

species(
    label = 'butene1(85)',
    structure = SMILES('C=CCC'),
    E0 = (-16.4325,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,247.596],'cm^-1')),
        HinderedRotor(inertia=(0.178003,'amu*angstrom^2'), symmetry=1, barrier=(7.72597,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.178842,'amu*angstrom^2'), symmetry=1, barrier=(7.72312,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.1063,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2968.28,'J/mol'), sigma=(5.176,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.58773,0.0232778,1.93413e-05,-3.55497e-08,1.36906e-11,-1918.73,14.5751], Tmin=(100,'K'), Tmax=(1007.28,'K')), NASAPolynomial(coeffs=[7.20517,0.0236362,-9.0315e-06,1.65393e-09,-1.16019e-13,-3797.34,-12.4426], Tmin=(1007.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-16.4325,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), label="""butene1""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C3H6(59)',
    structure = SMILES('C=CC'),
    E0 = (5.9763,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.497558,'amu*angstrom^2'), symmetry=1, barrier=(11.4398,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2218.31,'J/mol'), sigma=(4.982,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.31912,0.00817957,3.34737e-05,-4.36194e-08,1.58214e-11,749.325,9.54025], Tmin=(100,'K'), Tmax=(983.754,'K')), NASAPolynomial(coeffs=[5.36755,0.0170743,-6.35108e-06,1.1662e-09,-8.27621e-14,-487.137,-4.54465], Tmin=(983.754,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.9763,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), label="""C3H6""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'H(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,25472.7,-0.459785], Tmin=(4383.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C=C(CC)C[CH]C(1083)',
    structure = SMILES('C=C(CC)C[CH]C'),
    E0 = (92.4438,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,350,440,435,1725,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (97.1781,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.567032,0.0684633,-3.83083e-05,1.05907e-08,-1.19049e-12,11247.7,31.0739], Tmin=(100,'K'), Tmax=(1979.33,'K')), NASAPolynomial(coeffs=[16.5223,0.0362197,-1.38731e-05,2.36058e-09,-1.50991e-13,4931.51,-56.7946], Tmin=(1979.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(92.4438,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(RCCJC)"""),
)

species(
    label = '[CH2]C(C=CC)CC(1084)',
    structure = SMILES('[CH2]C(C=CC)CC'),
    E0 = (97.0026,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.62836,'amu*angstrom^2'), symmetry=1, barrier=(14.4472,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.000557022,'amu*angstrom^2'), symmetry=1, barrier=(5.92914,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.627438,'amu*angstrom^2'), symmetry=1, barrier=(14.426,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0134639,'amu*angstrom^2'), symmetry=1, barrier=(14.4621,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.79665,'amu*angstrom^2'), symmetry=1, barrier=(87.2925,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (97.1781,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.511646,0.0669888,-2.7576e-05,-4.61803e-09,4.93169e-12,11800.5,30.4327], Tmin=(100,'K'), Tmax=(1080.02,'K')), NASAPolynomial(coeffs=[12.056,0.0413763,-1.58136e-05,2.81849e-09,-1.9175e-13,8307.05,-30.7796], Tmin=(1080.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(97.0026,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C(CC)CC=C(1085)',
    structure = SMILES('[CH2]C(CC)CC=C'),
    E0 = (111.526,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (97.1781,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.483093,0.0668501,-2.38513e-05,-1.05297e-08,7.45445e-12,13549,30.9378], Tmin=(100,'K'), Tmax=(1045.32,'K')), NASAPolynomial(coeffs=[12.6886,0.0405508,-1.53946e-05,2.75194e-09,-1.8837e-13,9882.45,-33.8202], Tmin=(1045.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(111.526,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl)"""),
)

species(
    label = 'C2H5(32)',
    structure = SMILES('C[CH2]'),
    E0 = (107.874,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1190.59,1642.33,1643.48,3621.68,3622.96],'cm^-1')),
        HinderedRotor(inertia=(0.866827,'amu*angstrom^2'), symmetry=1, barrier=(19.9301,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (29.0611,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2097.75,'J/mol'), sigma=(4.302,'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=[4.24186,-0.00356905,4.82667e-05,-5.85401e-08,2.25805e-11,12969,4.44704], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.32196,0.0123931,-4.39681e-06,7.0352e-10,-4.18435e-14,12175.9,0.171104], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(107.874,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""C2H5""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C=CC[CH]C(274)',
    structure = SMILES('C=CC[CH]C'),
    E0 = (154.144,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,209.668,1383.51],'cm^-1')),
        HinderedRotor(inertia=(0.00383525,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.165298,'amu*angstrom^2'), symmetry=1, barrier=(5.15666,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.165266,'amu*angstrom^2'), symmetry=1, barrier=(5.15642,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (69.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.09235,0.03644,-5.91507e-06,-8.60027e-09,3.57552e-12,18612.4,21.9142], Tmin=(100,'K'), Tmax=(1213.84,'K')), NASAPolynomial(coeffs=[6.96891,0.0310549,-1.24641e-05,2.2484e-09,-1.52423e-13,16641.4,-5.79976], Tmin=(1213.84,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(154.144,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJC)"""),
)

species(
    label = 'C3H6(T)(82)',
    structure = SMILES('[CH2][CH]C'),
    E0 = (284.865,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.238388,'amu*angstrom^2'), symmetry=1, barrier=(5.48102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00909639,'amu*angstrom^2'), symmetry=1, barrier=(22.1004,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.93778,0.0190991,4.26859e-06,-1.44876e-08,5.7495e-12,34303.2,12.9695], Tmin=(100,'K'), Tmax=(1046.8,'K')), NASAPolynomial(coeffs=[5.93907,0.0171892,-6.69154e-06,1.21547e-09,-8.39798e-14,33151.2,-4.14876], Tmin=(1046.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(284.865,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), label="""C3H6(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2][CH]CC(87)',
    structure = SMILES('[CH2][CH]CC'),
    E0 = (255.669,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,2031.22],'cm^-1')),
        HinderedRotor(inertia=(0.244949,'amu*angstrom^2'), symmetry=1, barrier=(5.63185,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00192353,'amu*angstrom^2'), symmetry=1, barrier=(5.63196,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.244945,'amu*angstrom^2'), symmetry=1, barrier=(5.63176,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.1063,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.98997,0.0287412,-9.51473e-06,4.19257e-10,1.9052e-13,30780.1,16.8971], Tmin=(100,'K'), Tmax=(2154.58,'K')), NASAPolynomial(coeffs=[12.4235,0.0182237,-7.06296e-06,1.16765e-09,-7.11789e-14,25091.2,-39.6233], Tmin=(2154.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(255.669,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(RCCJC) + radical(RCCJ)"""),
)

species(
    label = 'C[CH]C[C](C)CC(1086)',
    structure = SMILES('C[CH]C[C](C)CC'),
    E0 = (161.877,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.1861,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.14834,0.0620138,-2.77807e-05,5.23298e-09,-3.58261e-13,19513.2,26.447], Tmin=(100,'K'), Tmax=(2855.99,'K')), NASAPolynomial(coeffs=[43.4704,0.01108,-4.67484e-06,6.90313e-10,-3.50991e-14,-6920.41,-221.228], Tmin=(2855.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(161.877,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Tertalkyl) + radical(RCCJC)"""),
)

species(
    label = '[CH2]C([CH]CC)CC(898)',
    structure = SMILES('[CH2]C([CH]CC)CC'),
    E0 = (181.633,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.1861,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.377903,0.0730823,-4.26108e-05,1.27021e-08,-1.56913e-12,21980.8,33.4088], Tmin=(100,'K'), Tmax=(1793.01,'K')), NASAPolynomial(coeffs=[14.7747,0.0409644,-1.57414e-05,2.71154e-09,-1.76134e-13,16818.1,-44.4535], Tmin=(1793.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(181.633,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Cs_S) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]CCC([CH2])CC(901)',
    structure = SMILES('[CH2]CCC([CH2])CC'),
    E0 = (192.337,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.1861,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0269342,0.0773043,-4.94345e-05,1.67238e-08,-2.34481e-12,23284.1,33.9038], Tmin=(100,'K'), Tmax=(1629.72,'K')), NASAPolynomial(coeffs=[15.4283,0.0395031,-1.46422e-05,2.49139e-09,-1.61554e-13,18264.1,-47.9209], Tmin=(1629.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.337,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(RCCJ)"""),
)

species(
    label = 'C[CH]CC(C)[CH]C(1087)',
    structure = SMILES('C[CH]CC(C)[CH]C'),
    E0 = (170.997,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.1861,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.951017,0.0669517,-3.32002e-05,7.51639e-09,-6.61889e-13,20675.5,32.3084], Tmin=(100,'K'), Tmax=(2584.4,'K')), NASAPolynomial(coeffs=[25.6687,0.0286946,-1.09953e-05,1.78839e-09,-1.07788e-13,7899.57,-110.409], Tmin=(2584.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(170.997,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Cs_S) + radical(RCCJC)"""),
)

species(
    label = 'C[CH][CH]C(C)CC(1088)',
    structure = SMILES('C[CH][CH]C(C)CC'),
    E0 = (170.997,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.1861,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.951018,0.0669517,-3.32002e-05,7.51639e-09,-6.61888e-13,20675.5,32.3084], Tmin=(100,'K'), Tmax=(2584.5,'K')), NASAPolynomial(coeffs=[25.6689,0.0286943,-1.09952e-05,1.78837e-09,-1.07787e-13,7899.44,-110.41], Tmin=(2584.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(170.997,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC) + radical(Cs_S)"""),
)

species(
    label = '[CH2][C](CC)CCC(897)',
    structure = SMILES('[CH2][C](CC)CCC'),
    E0 = (172.513,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.1861,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.750935,0.0760595,-5.83798e-05,3.1446e-08,-8.32659e-12,20861.5,30.654], Tmin=(100,'K'), Tmax=(838.45,'K')), NASAPolynomial(coeffs=[4.70913,0.0571759,-2.45965e-05,4.584e-09,-3.17087e-13,20197.7,12.2555], Tmin=(838.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(172.513,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(Tertalkyl)"""),
)

species(
    label = '[CH2]C([CH]C)CCC(894)',
    structure = SMILES('[CH2]C([CH]C)CCC'),
    E0 = (181.633,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.1861,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.377903,0.0730823,-4.26108e-05,1.27021e-08,-1.56913e-12,21980.8,33.4088], Tmin=(100,'K'), Tmax=(1793.01,'K')), NASAPolynomial(coeffs=[14.7747,0.0409644,-1.57414e-05,2.71154e-09,-1.76134e-13,16818.1,-44.4535], Tmin=(1793.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(181.633,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Cs_S) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]CC(C)C[CH]C(899)',
    structure = SMILES('[CH2]CC(C)C[CH]C'),
    E0 = (181.701,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,221.825,821.825,1746.16],'cm^-1')),
        HinderedRotor(inertia=(0.124904,'amu*angstrom^2'), symmetry=1, barrier=(3.53275,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.124904,'amu*angstrom^2'), symmetry=1, barrier=(3.53275,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.124904,'amu*angstrom^2'), symmetry=1, barrier=(3.53275,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.124904,'amu*angstrom^2'), symmetry=1, barrier=(3.53275,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.124904,'amu*angstrom^2'), symmetry=1, barrier=(3.53275,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.124904,'amu*angstrom^2'), symmetry=1, barrier=(3.53275,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.1861,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.677793,0.0704954,-3.84818e-05,1.03226e-08,-1.13404e-12,21974.4,32.5042], Tmin=(100,'K'), Tmax=(1970.32,'K')), NASAPolynomial(coeffs=[15.0066,0.0414061,-1.63362e-05,2.82953e-09,-1.83301e-13,16327.9,-46.342], Tmin=(1970.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(181.701,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) + radical(RCCJC)"""),
)

species(
    label = '[CH2]CC([CH2])CCC(714)',
    structure = SMILES('[CH2]CC([CH2])CCC'),
    E0 = (192.337,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.1861,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3372.64,'J/mol'), sigma=(6.39812,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=526.80 K, Pc=29.22 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0269342,0.0773043,-4.94345e-05,1.67238e-08,-2.34481e-12,23284.1,33.9038], Tmin=(100,'K'), Tmax=(1629.72,'K')), NASAPolynomial(coeffs=[15.4283,0.0395031,-1.46422e-05,2.49139e-09,-1.61554e-13,18264.1,-47.9209], Tmin=(1629.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.337,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) + radical(Isobutyl)"""),
)

species(
    label = '[CH2][CH]CC(C)CC(1089)',
    structure = SMILES('[CH2][CH]CC(C)CC'),
    E0 = (181.701,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,221.825,821.825,1746.16],'cm^-1')),
        HinderedRotor(inertia=(0.124904,'amu*angstrom^2'), symmetry=1, barrier=(3.53275,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.124904,'amu*angstrom^2'), symmetry=1, barrier=(3.53275,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.124904,'amu*angstrom^2'), symmetry=1, barrier=(3.53275,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.124904,'amu*angstrom^2'), symmetry=1, barrier=(3.53275,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.124904,'amu*angstrom^2'), symmetry=1, barrier=(3.53275,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.124904,'amu*angstrom^2'), symmetry=1, barrier=(3.53275,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.1861,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.67779,0.0704955,-3.84818e-05,1.03226e-08,-1.13405e-12,21974.4,32.5042], Tmin=(100,'K'), Tmax=(1970.29,'K')), NASAPolynomial(coeffs=[15.0065,0.0414063,-1.63363e-05,2.82955e-09,-1.83303e-13,16327.9,-46.3412], Tmin=(1970.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(181.701,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC) + radical(RCCJ)"""),
)

species(
    label = 'C=C(CC)CCC(902)',
    structure = SMILES('C=C(CC)CCC'),
    E0 = (-102.003,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.1861,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.336323,0.0689091,-2.24009e-05,-1.17113e-08,7.23966e-12,-12126.4,29.1477], Tmin=(100,'K'), Tmax=(1100.44,'K')), NASAPolynomial(coeffs=[13.3114,0.0434772,-1.73567e-05,3.17805e-09,-2.19724e-13,-16297.9,-40.6701], Tmin=(1100.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-102.003,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(486.397,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH)"""),
)

species(
    label = 'CC=CC(C)CC(1090)',
    structure = SMILES('CC=CC(C)CC'),
    E0 = (-108.08,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.1861,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.501266,0.0651676,-1.43749e-05,-1.83532e-08,9.21451e-12,-12863.1,28.6913], Tmin=(100,'K'), Tmax=(1089.99,'K')), NASAPolynomial(coeffs=[12.4942,0.0443836,-1.77373e-05,3.25375e-09,-2.25371e-13,-16857.4,-36.5307], Tmin=(1089.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-108.08,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(486.397,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH)"""),
)

species(
    label = 'C=CCC(C)CC(1091)',
    structure = SMILES('C=CCC(C)CC'),
    E0 = (-93.5568,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.1861,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.462626,0.0651509,-1.10902e-05,-2.36788e-08,1.1482e-11,-11114.2,29.2323], Tmin=(100,'K'), Tmax=(1064.52,'K')), NASAPolynomial(coeffs=[13.1479,0.04352,-1.72955e-05,3.18167e-09,-2.21524e-13,-15290.1,-39.6888], Tmin=(1064.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-93.5568,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(486.397,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'CH2(S)(24)',
    structure = SMILES('[CH2]'),
    E0 = (418.921,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1358.21,2621.43,3089.55],'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=[4.19331,-0.00233105,8.15676e-06,-6.62986e-09,1.93233e-12,50366.2,-0.746734], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.13502,0.00289594,-8.16668e-07,1.13573e-10,-6.36263e-15,50504.1,4.06031], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(418.921,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH2]C(C)C[CH]C(814)',
    structure = SMILES('[CH2]C(C)C[CH]C'),
    E0 = (201.97,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,180,1489.26],'cm^-1')),
        HinderedRotor(inertia=(0.0781752,'amu*angstrom^2'), symmetry=1, barrier=(1.7974,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0774206,'amu*angstrom^2'), symmetry=1, barrier=(1.78005,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.077929,'amu*angstrom^2'), symmetry=1, barrier=(1.79174,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0777535,'amu*angstrom^2'), symmetry=1, barrier=(1.78771,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0776874,'amu*angstrom^2'), symmetry=1, barrier=(1.78619,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1595,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3225.18,'J/mol'), sigma=(6.08349,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=503.77 K, Pc=32.5 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.19756,0.0579365,-3.12856e-05,8.83565e-09,-1.05773e-12,24394.8,28.3897], Tmin=(100,'K'), Tmax=(1786.76,'K')), NASAPolynomial(coeffs=[10.4272,0.0372742,-1.39393e-05,2.36346e-09,-1.5215e-13,21096.6,-21.4947], Tmin=(1786.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(201.97,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(RCCJC)"""),
)

species(
    label = 'C[CH]C[CH]CCC(112)',
    structure = SMILES('C[CH]C[CH]CCC'),
    E0 = (173.26,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3000,3050,390,425,1340,1360,335,370,209.055,308.938,1269.19,3466.82],'cm^-1')),
        HinderedRotor(inertia=(0.0559878,'amu*angstrom^2'), symmetry=1, barrier=(1.65535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0559878,'amu*angstrom^2'), symmetry=1, barrier=(1.65535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0559878,'amu*angstrom^2'), symmetry=1, barrier=(1.65535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0559878,'amu*angstrom^2'), symmetry=1, barrier=(1.65535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0559878,'amu*angstrom^2'), symmetry=1, barrier=(1.65535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0559878,'amu*angstrom^2'), symmetry=1, barrier=(1.65535,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.1861,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.89222,0.0617409,-2.69496e-05,4.8154e-09,-2.88353e-13,20898.4,29.1332], Tmin=(100,'K'), Tmax=(2576.32,'K')), NASAPolynomial(coeffs=[33.2953,0.0215416,-8.52672e-06,1.33742e-09,-7.59619e-14,1877.71,-157.598], Tmin=(2576.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(173.26,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC) + radical(RCCJCC)"""),
)

species(
    label = 'C[CH]CC[CH]CC(111)',
    structure = SMILES('C[CH]CC[CH]CC'),
    E0 = (173.26,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3000,3050,390,425,1340,1360,335,370,209.055,308.938,1269.19,3466.82],'cm^-1')),
        HinderedRotor(inertia=(0.0559878,'amu*angstrom^2'), symmetry=1, barrier=(1.65535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0559878,'amu*angstrom^2'), symmetry=1, barrier=(1.65535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0559878,'amu*angstrom^2'), symmetry=1, barrier=(1.65535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0559878,'amu*angstrom^2'), symmetry=1, barrier=(1.65535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0559878,'amu*angstrom^2'), symmetry=1, barrier=(1.65535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0559878,'amu*angstrom^2'), symmetry=1, barrier=(1.65535,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.1861,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.89222,0.0617409,-2.69496e-05,4.8154e-09,-2.88353e-13,20898.4,29.1332], Tmin=(100,'K'), Tmax=(2576.32,'K')), NASAPolynomial(coeffs=[33.2953,0.0215416,-8.52672e-06,1.33742e-09,-7.59619e-14,1877.71,-157.598], Tmin=(2576.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(173.26,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC) + radical(RCCJCC)"""),
)

species(
    label = '[CH2]C(C)C([CH2])CC(799)',
    structure = SMILES('[CH2]C(C)C([CH2])CC'),
    E0 = (186.478,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2850,1437.5,1250,1305,750,350,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.1861,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3395.46,'J/mol'), sigma=(6.43099,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=530.36 K, Pc=28.97 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.259106,0.0732013,-3.3895e-05,-3.19676e-09,5.83493e-12,22570.8,32.7672], Tmin=(100,'K'), Tmax=(1000.26,'K')), NASAPolynomial(coeffs=[12.4663,0.042606,-1.53383e-05,2.64693e-09,-1.77347e-13,19217.2,-30.6851], Tmin=(1000.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(186.478,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + longDistanceInteraction_noncyclic(CsCs-TT) + group(Cs-CsCsCsH) + longDistanceInteraction_noncyclic(CsCs-TT) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = 'CCC1CC(C)C1(800)',
    structure = SMILES('CCC1CC(C)C1'),
    E0 = (-75.5507,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.1861,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.18861,0.0390001,7.39147e-05,-1.16872e-07,4.5498e-11,-8965.04,24.7434], Tmin=(100,'K'), Tmax=(978.287,'K')), NASAPolynomial(coeffs=[14.7475,0.0402071,-1.47914e-05,2.76674e-09,-2.0117e-13,-14328.6,-54.2267], Tmin=(978.287,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-75.5507,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(494.711,'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-CsHHH) + group(Cs-CsHHH) + ring(Cyclobutane)"""),
)

species(
    label = 'CH2(T)(17)',
    structure = SMILES('[CH2]'),
    E0 = (381.08,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([971.045,2816.03,3444.23],'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=[3.71758,0.00127391,2.17347e-06,-3.48858e-09,1.65209e-12,45872.4,1.75298], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.14632,0.00303671,-9.96474e-07,1.50484e-10,-8.57336e-15,46041.3,4.72342], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(381.08,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(T)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C[CH]C[CH]CC(288)',
    structure = SMILES('C[CH]C[CH]CC'),
    E0 = (197.04,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3000,3050,390,425,1340,1360,335,370,448.43,685.708,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00320283,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00320283,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00320283,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00320283,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00320283,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1595,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.33888,0.0488737,-1.82503e-05,1.90014e-09,1.05402e-13,23746.3,25.3213], Tmin=(100,'K'), Tmax=(2279.05,'K')), NASAPolynomial(coeffs=[21.3482,0.0263123,-1.05107e-05,1.71586e-09,-1.02518e-13,12276.4,-88.2013], Tmin=(2279.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(197.04,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJCC) + radical(RCCJC)"""),
)

species(
    label = 'CHCH3(T)(80)',
    structure = SMILES('[CH]C'),
    E0 = (343.893,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,592.415,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00438701,'amu*angstrom^2'), symmetry=1, barrier=(26.7686,'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=[3.8236,-0.000909219,3.21369e-05,-3.73465e-08,1.33084e-11,41371.4,7.10957], Tmin=(100,'K'), Tmax=(960.825,'K')), NASAPolynomial(coeffs=[4.30495,0.00943054,-3.2755e-06,5.95101e-10,-4.2729e-14,40709.1,1.84155], Tmin=(960.825,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(343.893,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""CHCH3(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C([CH2])CC(843)',
    structure = SMILES('[CH2]C([CH2])CC'),
    E0 = (236.386,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,1687.09],'cm^-1')),
        HinderedRotor(inertia=(0.0765391,'amu*angstrom^2'), symmetry=1, barrier=(8.2216,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0765046,'amu*angstrom^2'), symmetry=1, barrier=(8.22284,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0344915,'amu*angstrom^2'), symmetry=1, barrier=(69.6749,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0765187,'amu*angstrom^2'), symmetry=1, barrier=(8.22115,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.1329,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.71506,0.0440446,-8.68986e-06,-1.71203e-08,9.74755e-12,28518.6,22.6405], Tmin=(100,'K'), Tmax=(931.108,'K')), NASAPolynomial(coeffs=[8.79894,0.0291761,-9.80972e-06,1.63338e-09,-1.07806e-13,26524.8,-14.6523], Tmin=(931.108,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(236.386,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43375e-09,2.58635e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.97591,0.0016414,-7.19719e-07,1.25377e-10,-7.91522e-15,-1025.85,5.53754], Tmin=(1817.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.69489,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: BurkeH2O2"""),
)

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

transitionState(
    label = 'TS1',
    E0 = (181.537,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (304.236,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (314.527,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (325.828,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (289.382,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (288.093,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (274.111,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (284.216,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (340.625,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (340.032,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (328.395,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (299.476,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (325.578,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (228.368,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (264.544,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (238.779,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (235.884,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (540.534,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (244.937,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (244.937,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (206.51,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (620.891,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (341.472,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (341.472,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (346.414,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (189.821,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (578.12,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (580.279,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C(CC)C[CH]C(798)'],
    products = ['butene1(85)', 'C3H6(59)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['H(3)', 'C=C(CC)C[CH]C(1083)'],
    products = ['[CH2]C(CC)C[CH]C(798)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(0.0051739,'m^3/(mol*s)'), n=2.82163, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 102 used for Cds-CsCs_Cds-HH;HJ
Exact match found for rate rule [Cds-CsCs_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from -4.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[CH2]C(C=CC)CC(1084)'],
    products = ['[CH2]C(CC)C[CH]C(798)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.46e+08,'cm^3/(mol*s)'), n=1.64, Ea=(5.73208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2555 used for Cds-CsH_Cds-CsH;HJ
Exact match found for rate rule [Cds-CsH_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[CH2]C(CC)CC=C(1085)'],
    products = ['[CH2]C(CC)C[CH]C(798)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(3.36e+08,'cm^3/(mol*s)'), n=1.56, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 9 used for Cds-HH_Cds-CsH;HJ
Exact match found for rate rule [Cds-HH_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C2H5(32)', 'C=CC[CH]C(274)'],
    products = ['[CH2]C(CC)C[CH]C(798)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 418 used for Cds-CsH_Cds-HH;CsJ-CsHH
Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C3H6(T)(82)', 'butene1(85)'],
    products = ['[CH2]C(CC)C[CH]C(798)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.00168615,'m^3/(mol*s)'), n=2.52599, Ea=(19.6608,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CsH_Cds-HH;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2][CH]CC(87)', 'C3H6(59)'],
    products = ['[CH2]C(CC)C[CH]C(798)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.00620445,'m^3/(mol*s)'), n=2.46568, Ea=(12.4666,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-Cs\H3/H;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]C(CC)C[CH]C(798)'],
    products = ['C[CH]C[C](C)CC(1086)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(5.265e-07,'s^-1'), n=5.639, Ea=(102.68,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 38 used for R2H_S;C_rad_out_2H;Cs_H_out_Cs2
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_Cs2]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]C([CH]CC)CC(898)'],
    products = ['[CH2]C(CC)C[CH]C(798)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(6.76e+09,'s^-1'), n=0.88, Ea=(158.992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 357 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]CCC([CH2])CC(901)'],
    products = ['[CH2]C(CC)C[CH]C(798)'],
    transitionState = 'TS10',
    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 = 'reaction11',
    reactants = ['[CH2]C(CC)C[CH]C(798)'],
    products = ['C[CH]CC(C)[CH]C(1087)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.18e+10,'s^-1'), n=0.82, Ea=(146.858,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 186 used for R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/NonDeC
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]C(CC)C[CH]C(798)'],
    products = ['C[CH][CH]C(C)CC(1088)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(166690,'s^-1'), n=2.17519, Ea=(117.939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_2H;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]C(CC)C[CH]C(798)'],
    products = ['[CH2][C](CC)CCC(897)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(588307,'s^-1'), n=1.79367, Ea=(144.041,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]C([CH]C)CCC(894)'],
    products = ['[CH2]C(CC)C[CH]C(798)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(0.00228,'s^-1'), n=3.95, Ea=(46.7353,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2]CC(C)C[CH]C(899)'],
    products = ['[CH2]C(CC)C[CH]C(798)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(114000,'s^-1'), n=1.74, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 109 used for R4H_SSS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]CC([CH2])CCC(714)'],
    products = ['[CH2]C(CC)C[CH]C(798)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(262000,'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 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2][CH]CC(C)CC(1089)'],
    products = ['[CH2]C(CC)C[CH]C(798)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(91273.5,'s^-1'), n=1.79, Ea=(54.1828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_2H;Cs_H_out_2H] for rate rule [R5HJ_1;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['C3H6(T)(82)', '[CH2][CH]CC(87)'],
    products = ['[CH2]C(CC)C[CH]C(798)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(7.35017e+06,'m^3/(mol*s)'), n=0.0284742, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2]C(CC)C[CH]C(798)'],
    products = ['C=C(CC)CCC(902)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]C(CC)C[CH]C(798)'],
    products = ['CC=CC(C)CC(1090)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH2]C(CC)C[CH]C(798)'],
    products = ['C=CCC(C)CC(1091)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(6.37831e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction22',
    reactants = ['CH2(S)(24)', '[CH2]C(C)C[CH]C(814)'],
    products = ['[CH2]C(CC)C[CH]C(798)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.31021e+06,'m^3/(mol*s)'), n=0.189, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;C_pri] for rate rule [carbene;C_pri/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene
Ea raised from -1.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH2]C(CC)C[CH]C(798)'],
    products = ['C[CH]C[CH]CCC(112)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH2]C(CC)C[CH]C(798)'],
    products = ['C[CH]CC[CH]CC(111)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH2]C(C)C([CH2])CC(799)'],
    products = ['[CH2]C(CC)C[CH]C(798)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2]C(CC)C[CH]C(798)'],
    products = ['CCC1CC(C)C1(800)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_2H;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_2H;Cpri_rad_out_H/NonDeC]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction27',
    reactants = ['CH2(T)(17)', 'C[CH]C[CH]CC(288)'],
    products = ['[CH2]C(CC)C[CH]C(798)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H/NonDeC;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction28',
    reactants = ['CHCH3(T)(80)', '[CH2]C([CH2])CC(843)'],
    products = ['[CH2]C(CC)C[CH]C(798)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(4.4725e+06,'m^3/(mol*s)'), n=0.36814, 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
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

network(
    label = '610',
    isomers = [
        '[CH2]C(CC)C[CH]C(798)',
    ],
    reactants = [
        ('butene1(85)', 'C3H6(59)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '610',
    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,
)

