species(
    label = 'CC[CH]CCCC(72)',
    structure = SMILES('CC[CH]CCCC'),
    E0 = (-21.1865,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3025,407.5,1350,352.5,200,800,1200,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (99.194,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.869629,0.0703718,-3.49835e-05,7.97988e-09,-7.11975e-13,-2437.92,30.1351], Tmin=(100,'K'), Tmax=(2507.38,'K')), NASAPolynomial(coeffs=[23.6823,0.0339797,-1.3213e-05,2.19165e-09,-1.34869e-13,-13878.2,-100.894], Tmin=(2507.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-21.1865,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'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(RCCJCC)"""),
)

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 = 'CCC=CCCC(122)',
    structure = SMILES('CCC=CCCC'),
    E0 = (-98.9731,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,200,800,1600],'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 = 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=[0.516528,0.0646821,-1.31158e-05,-1.94274e-08,9.49365e-12,-11768.3,29.5503], Tmin=(100,'K'), Tmax=(1093.68,'K')), NASAPolynomial(coeffs=[12.5234,0.0444655,-1.78892e-05,3.29347e-09,-2.28557e-13,-15811.9,-35.9302], Tmin=(1093.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-98.9731,'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-CdsCsH) + group(Cds-CdsCsH)"""),
)

species(
    label = 'CC=CCCCC(109)',
    structure = SMILES('CC=CCCCC'),
    E0 = (-100.108,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,200,800,1600],'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 = 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=[0.400359,0.068861,-2.83534e-05,-1.71079e-09,2.956e-12,-11902.2,29.3088], Tmin=(100,'K'), Tmax=(1225.69,'K')), NASAPolynomial(coeffs=[12.7346,0.0445271,-1.80548e-05,3.28367e-09,-2.23934e-13,-16121.5,-37.5846], Tmin=(1225.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-100.108,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(486.397,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH)"""),
)

species(
    label = 'npropyl(70)',
    structure = SMILES('[CH2]CC'),
    E0 = (87.0621,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.0928812,'amu*angstrom^2'), symmetry=1, barrier=(2.13552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.092914,'amu*angstrom^2'), symmetry=1, barrier=(2.13628,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (43.0877,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2218.31,'J/mol'), sigma=(4.982,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.02816,0.0147023,2.40511e-05,-3.6674e-08,1.38612e-11,10512.1,12.4699], Tmin=(100,'K'), Tmax=(984.463,'K')), NASAPolynomial(coeffs=[6.16542,0.0184495,-6.7903e-06,1.23049e-09,-8.63868e-14,9095.06,-6.676], Tmin=(984.463,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(87.0621,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), label="""npropyl""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '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'),
    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 = 'C=CCCCC(123)',
    structure = SMILES('C=CCCCC'),
    E0 = (-64.0823,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,180,593.073,4000],'cm^-1')),
        HinderedRotor(inertia=(0.154689,'amu*angstrom^2'), symmetry=1, barrier=(3.5566,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.797181,'amu*angstrom^2'), symmetry=1, barrier=(18.3288,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.797192,'amu*angstrom^2'), symmetry=1, barrier=(18.329,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.797214,'amu*angstrom^2'), symmetry=1, barrier=(18.3295,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1595,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.14824,0.0522686,-5.10148e-06,-2.2328e-08,1.00605e-11,-7595.8,24.807], Tmin=(100,'K'), Tmax=(1073.47,'K')), NASAPolynomial(coeffs=[10.9452,0.0375731,-1.50431e-05,2.77295e-09,-1.93021e-13,-10955.8,-29.0055], Tmin=(1073.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-64.0823,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'CH3(18)',
    structure = SMILES('[CH3]'),
    E0 = (136.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([604.263,1333.71,1492.19,2836.77,2836.77,3806.92],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(136.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH3""", comment="""Thermo library: FFCM1(-)"""),
)

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 = '[CH2]C[CH]CC(92)',
    structure = SMILES('[CH2]C[CH]CC'),
    E0 = (231.62,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,1731.36,1731.36],'cm^-1')),
        HinderedRotor(inertia=(0.154535,'amu*angstrom^2'), symmetry=1, barrier=(3.55305,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154542,'amu*angstrom^2'), symmetry=1, barrier=(3.55322,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15453,'amu*angstrom^2'), symmetry=1, barrier=(3.55295,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154535,'amu*angstrom^2'), symmetry=1, barrier=(3.55306,'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=[2.19946,0.0413401,-1.64432e-05,2.00795e-09,7.91308e-14,27920.7,22.6765], Tmin=(100,'K'), Tmax=(2000.48,'K')), NASAPolynomial(coeffs=[13.367,0.026096,-1.03257e-05,1.73981e-09,-1.08623e-13,22034.8,-42.4873], Tmin=(2000.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(231.62,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) + radical(RCCJCC)"""),
)

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 = 'CC[CH]C[CH]CC(124)',
    structure = SMILES('CC[CH]C[CH]CC'),
    E0 = (173.272,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3000,3050,390,425,1340,1360,335,370,200.111,396.639,2035.3,4000],'cm^-1')),
        HinderedRotor(inertia=(0.0382371,'amu*angstrom^2'), symmetry=1, barrier=(4.21276,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0382371,'amu*angstrom^2'), symmetry=1, barrier=(4.21276,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0382371,'amu*angstrom^2'), symmetry=1, barrier=(4.21276,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0382371,'amu*angstrom^2'), symmetry=1, barrier=(4.21276,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0382371,'amu*angstrom^2'), symmetry=1, barrier=(4.21276,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0382371,'amu*angstrom^2'), symmetry=1, barrier=(4.21276,'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=[2.12576,0.0599679,-2.45347e-05,3.59278e-09,-9.4614e-14,20888.6,27.4254], Tmin=(100,'K'), Tmax=(2453.04,'K')), NASAPolynomial(coeffs=[31.5331,0.0239581,-9.81791e-06,1.57783e-09,-9.1528e-14,2867.95,-148.16], Tmin=(2453.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(173.272,'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(RCCJCC) + radical(RCCJCC)"""),
)

species(
    label = '[CH2]CC[CH]CC(125)',
    structure = SMILES('[CH2]CC[CH]CC'),
    E0 = (207.84,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,219.618,428.64,3500],'cm^-1')),
        HinderedRotor(inertia=(0.040347,'amu*angstrom^2'), symmetry=1, barrier=(1.30103,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.040347,'amu*angstrom^2'), symmetry=1, barrier=(1.30103,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.040347,'amu*angstrom^2'), symmetry=1, barrier=(1.30103,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.040347,'amu*angstrom^2'), symmetry=1, barrier=(1.30103,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.040347,'amu*angstrom^2'), symmetry=1, barrier=(1.30103,'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=[1.71179,0.0545483,-2.58693e-05,5.4579e-09,-4.38974e-13,25075.2,26.6482], Tmin=(100,'K'), Tmax=(2623.45,'K')), NASAPolynomial(coeffs=[25.9075,0.0202392,-7.72903e-06,1.22332e-09,-7.11968e-14,11491.4,-115.112], Tmin=(2623.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(207.84,'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(RCCJ)"""),
)

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 = 'CC[CH][CH]CCC(126)',
    structure = SMILES('CC[CH][CH]CCC'),
    E0 = (173.272,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3000,3050,390,425,1340,1360,335,370,200.111,396.639,2035.3,4000],'cm^-1')),
        HinderedRotor(inertia=(0.0382371,'amu*angstrom^2'), symmetry=1, barrier=(4.21276,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0382371,'amu*angstrom^2'), symmetry=1, barrier=(4.21276,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0382371,'amu*angstrom^2'), symmetry=1, barrier=(4.21276,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0382371,'amu*angstrom^2'), symmetry=1, barrier=(4.21276,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0382371,'amu*angstrom^2'), symmetry=1, barrier=(4.21276,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0382371,'amu*angstrom^2'), symmetry=1, barrier=(4.21276,'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=[2.12576,0.0599679,-2.45347e-05,3.59278e-09,-9.4614e-14,20888.6,28.1185], Tmin=(100,'K'), Tmax=(2453.04,'K')), NASAPolynomial(coeffs=[31.5331,0.0239581,-9.81791e-06,1.57783e-09,-9.1528e-14,2867.95,-147.467], Tmin=(2453.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(173.272,'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(RCCJCC) + radical(RCCJCC)"""),
)

species(
    label = '[CH2][CH]CCCC(127)',
    structure = SMILES('[CH2][CH]CCCC'),
    E0 = (207.828,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,196.011,408.562,2850.35],'cm^-1')),
        HinderedRotor(inertia=(0.0727004,'amu*angstrom^2'), symmetry=1, barrier=(1.79833,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0727004,'amu*angstrom^2'), symmetry=1, barrier=(1.79833,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0727004,'amu*angstrom^2'), symmetry=1, barrier=(1.79833,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0727004,'amu*angstrom^2'), symmetry=1, barrier=(1.79833,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0727004,'amu*angstrom^2'), symmetry=1, barrier=(1.79833,'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=[1.49208,0.0562119,-2.80689e-05,6.53704e-09,-6.02899e-13,25084.2,27.6084], Tmin=(100,'K'), Tmax=(2373.14,'K')), NASAPolynomial(coeffs=[16.6369,0.0306847,-1.19339e-05,2.00433e-09,-1.25398e-13,17896,-58.5452], Tmin=(2373.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(207.828,'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(RCCJC) + radical(RCCJ)"""),
)

species(
    label = 'C[CH][CH]CCCC(115)',
    structure = SMILES('C[CH][CH]CCCC'),
    E0 = (173.26,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3000,3050,390,425,1340,1360,335,370,209.054,308.94,1269.19,3466.82],'cm^-1')),
        HinderedRotor(inertia=(0.0559879,'amu*angstrom^2'), symmetry=1, barrier=(1.65535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0559879,'amu*angstrom^2'), symmetry=1, barrier=(1.65535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0559879,'amu*angstrom^2'), symmetry=1, barrier=(1.65535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0559879,'amu*angstrom^2'), symmetry=1, barrier=(1.65535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0559879,'amu*angstrom^2'), symmetry=1, barrier=(1.65535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0559879,'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=[1.89223,0.0617408,-2.69495e-05,4.81538e-09,-2.88348e-13,20898.4,29.1332], Tmin=(100,'K'), Tmax=(2576.29,'K')), NASAPolynomial(coeffs=[33.2935,0.0215436,-8.52757e-06,1.33757e-09,-7.59723e-14,1878.91,-157.588], Tmin=(2576.29,'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(RCCJCC) + radical(RCCJC)"""),
)

species(
    label = '[CH2]CCC[CH]CC(128)',
    structure = SMILES('[CH2]CCC[CH]CC'),
    E0 = (184.06,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,219.648,813.992,1222.33,1671.65],'cm^-1')),
        HinderedRotor(inertia=(0.140821,'amu*angstrom^2'), symmetry=1, barrier=(3.48552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.140821,'amu*angstrom^2'), symmetry=1, barrier=(3.48552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.140821,'amu*angstrom^2'), symmetry=1, barrier=(3.48552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.140821,'amu*angstrom^2'), symmetry=1, barrier=(3.48552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.140821,'amu*angstrom^2'), symmetry=1, barrier=(3.48552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.140821,'amu*angstrom^2'), symmetry=1, barrier=(3.48552,'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=[1.297,0.0671552,-3.4033e-05,7.9992e-09,-7.51392e-13,22225.4,30.3355], Tmin=(100,'K'), Tmax=(2227.04,'K')), NASAPolynomial(coeffs=[14.8713,0.0427743,-1.76116e-05,3.08342e-09,-1.99564e-13,16179.2,-46.0214], Tmin=(2227.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(184.06,'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(RCCJ) + radical(RCCJCC)"""),
)

species(
    label = '[CH2]C[CH]CCCC(129)',
    structure = SMILES('[CH2]C[CH]CCCC'),
    E0 = (184.06,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,219.648,813.992,1222.33,1671.65],'cm^-1')),
        HinderedRotor(inertia=(0.140821,'amu*angstrom^2'), symmetry=1, barrier=(3.48552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.140821,'amu*angstrom^2'), symmetry=1, barrier=(3.48552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.140821,'amu*angstrom^2'), symmetry=1, barrier=(3.48552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.140821,'amu*angstrom^2'), symmetry=1, barrier=(3.48552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.140821,'amu*angstrom^2'), symmetry=1, barrier=(3.48552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.140821,'amu*angstrom^2'), symmetry=1, barrier=(3.48552,'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=[1.297,0.0671552,-3.4033e-05,7.9992e-09,-7.51392e-13,22225.4,30.3355], Tmin=(100,'K'), Tmax=(2227.04,'K')), NASAPolynomial(coeffs=[14.8713,0.0427743,-1.76116e-05,3.08342e-09,-1.99564e-13,16179.2,-46.0214], Tmin=(2227.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(184.06,'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(RCCJCC) + radical(RCCJ)"""),
)

species(
    label = 'CC[CH]CCC(130)',
    structure = SMILES('CC[CH]CCC'),
    E0 = (2.59378,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3025,407.5,1350,352.5,200.549,803.991,1611.32],'cm^-1')),
        HinderedRotor(inertia=(0.153001,'amu*angstrom^2'), symmetry=1, barrier=(3.55299,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153001,'amu*angstrom^2'), symmetry=1, barrier=(3.55299,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153001,'amu*angstrom^2'), symmetry=1, barrier=(3.55299,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153001,'amu*angstrom^2'), symmetry=1, barrier=(3.55299,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153001,'amu*angstrom^2'), symmetry=1, barrier=(3.55299,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.1674,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.33686,0.0573244,-2.58738e-05,4.74284e-09,-2.3902e-13,408.839,26.2442], Tmin=(100,'K'), Tmax=(2003.81,'K')), NASAPolynomial(coeffs=[17.0745,0.0329272,-1.28644e-05,2.16251e-09,-1.35163e-13,-7307.24,-64.1353], Tmin=(2003.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(2.59378,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'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)"""),
)

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 = 'C[CH]CCCC(118)',
    structure = SMILES('C[CH]CCCC'),
    E0 = (2.58175,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3025,407.5,1350,352.5,200,800,1600],'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 = (85.1674,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.10039,0.0591158,-2.83098e-05,5.96613e-09,-4.29309e-13,418.934,27.2711], Tmin=(100,'K'), Tmax=(1919.43,'K')), NASAPolynomial(coeffs=[15.9939,0.0337697,-1.29499e-05,2.17603e-09,-1.36862e-13,-6346.85,-57.0233], Tmin=(1919.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(2.58175,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'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(RCCJC)"""),
)

species(
    label = 'CCC[CH]CCC(73)',
    structure = SMILES('CCC[CH]CCC'),
    E0 = (-21.1865,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3025,407.5,1350,352.5,200,800,1200,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (99.194,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.869629,0.0703718,-3.49835e-05,7.97988e-09,-7.11975e-13,-2437.92,29.442], Tmin=(100,'K'), Tmax=(2507.38,'K')), NASAPolynomial(coeffs=[23.6823,0.0339797,-1.3213e-05,2.19165e-09,-1.34869e-13,-13878.2,-101.587], Tmin=(2507.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-21.1865,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'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(RCCJCC)"""),
)

species(
    label = 'C[CH]CCCCC(75)',
    structure = SMILES('C[CH]CCCCC'),
    E0 = (-21.1985,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3025,407.5,1350,352.5,200,800,1200,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (99.194,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3350.7,'J/mol'), sigma=(6.3658,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=523.37 K, Pc=29.47 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.630264,0.0721854,-3.7465e-05,9.23898e-09,-9.12e-13,-2427.62,31.1736], Tmin=(100,'K'), Tmax=(2217.88,'K')), NASAPolynomial(coeffs=[18.6863,0.0396209,-1.54409e-05,2.6188e-09,-1.65772e-13,-10436.8,-70.3188], Tmin=(2217.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-21.1985,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'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)"""),
)

species(
    label = '[CH2]CCCCCC(76)',
    structure = SMILES('[CH2]CCCCCC'),
    E0 = (-10.3984,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,200,800,1200,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (99.194,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0236938,0.0780769,-4.55284e-05,1.31111e-08,-1.52704e-12,-1097.02,32.606], Tmin=(100,'K'), Tmax=(1942.1,'K')), NASAPolynomial(coeffs=[19.4311,0.0380067,-1.45793e-05,2.48701e-09,-1.59403e-13,-8653.52,-74.1652], Tmin=(1942.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-10.3984,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'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(RCCJ)"""),
)

species(
    label = '[CH2]C(CC)CCC(131)',
    structure = SMILES('[CH2]C(CC)CCC'),
    E0 = (-12.9096,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (99.194,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0977405,0.0754797,-3.6014e-05,1.78764e-09,2.76667e-12,-1403.57,31.851], Tmin=(100,'K'), Tmax=(1132.59,'K')), NASAPolynomial(coeffs=[12.8408,0.0460534,-1.76744e-05,3.13738e-09,-2.1203e-13,-5289.3,-35.6247], Tmin=(1132.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-12.9096,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'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)"""),
)

species(
    label = '[CH2]C(C)CCCC(119)',
    structure = SMILES('[CH2]C(C)CCCC'),
    E0 = (-16.2568,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (99.194,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0977405,0.0754797,-3.6014e-05,1.78764e-09,2.76667e-12,-1806.15,31.851], Tmin=(100,'K'), Tmax=(1132.59,'K')), NASAPolynomial(coeffs=[12.8408,0.0460534,-1.76744e-05,3.13738e-09,-2.1203e-13,-5691.87,-35.6247], Tmin=(1132.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-16.2568,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl)"""),
)

species(
    label = 'butyl_1(69)',
    structure = SMILES('[CH2]CCC'),
    E0 = (63.0573,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.0976411,'amu*angstrom^2'), symmetry=1, barrier=(2.24496,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0977849,'amu*angstrom^2'), symmetry=1, barrier=(2.24827,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0977533,'amu*angstrom^2'), symmetry=1, barrier=(2.24754,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.1143,'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=[2.25388,0.0316764,2.89968e-06,-1.98046e-08,8.2049e-12,7652.64,17.2725], Tmin=(100,'K'), Tmax=(1050.58,'K')), NASAPolynomial(coeffs=[7.59594,0.0260842,-1.01718e-05,1.85188e-09,-1.28169e-13,5716.36,-12.6368], Tmin=(1050.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(63.0573,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), label="""butyl_1""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH]CC(84)',
    structure = SMILES('[CH]CC'),
    E0 = (328.221,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,329.618,329.728,2894.73],'cm^-1')),
        HinderedRotor(inertia=(0.00155177,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00155305,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'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=[3.00369,0.0161455,1.44262e-05,-2.62504e-08,1.0194e-11,39516.8,12.6847], Tmin=(100,'K'), Tmax=(1003.28,'K')), NASAPolynomial(coeffs=[6.63831,0.0156477,-5.75061e-06,1.05872e-09,-7.51278e-14,38083.3,-8.37194], Tmin=(1003.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(328.221,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet)"""),
)

species(
    label = '[CH]CCCC(98)',
    structure = SMILES('[CH]CCCC'),
    E0 = (280.131,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1066.67,1333.33,1600],'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 = (70.1329,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.49126,0.0476291,-1.77616e-05,-4.75466e-09,3.6807e-12,33788.6,21.8621], Tmin=(100,'K'), Tmax=(1127.23,'K')), NASAPolynomial(coeffs=[10.1002,0.0302049,-1.20403e-05,2.19072e-09,-1.50455e-13,31013.9,-24.4007], Tmin=(1127.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(280.131,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJ2_triplet)"""),
)

species(
    label = 'CC[C]CCCC(132)',
    structure = SMILES('CC[C]CCCC'),
    E0 = (232.57,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,1066.67,1333.33,1600],'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=[0.0530962,0.0787546,-5.01221e-05,1.62352e-08,-2.15953e-12,28120.2,30.4254], Tmin=(100,'K'), Tmax=(1703.82,'K')), NASAPolynomial(coeffs=[16.7191,0.0396284,-1.56765e-05,2.75736e-09,-1.81941e-13,22441,-58.8592], Tmin=(1703.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(232.57,'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(CCJ2_triplet)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43375e-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 = (118.551,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (117.416,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (90.5036,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (95.18,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (339.494,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (342.731,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (385.064,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (344.113,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (385.052,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (385.064,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (344.016,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (385.052,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (395.852,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (395.852,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (421.515,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (421.503,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (137.806,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (137.806,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (131.021,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (147.026,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (178.508,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (391.278,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (388.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (444.362,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['H(3)', 'CCC=CCCC(122)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS1',
    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 = 'reaction2',
    reactants = ['H(3)', 'CC=CCCCC(109)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS2',
    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 = 'reaction3',
    reactants = ['npropyl(70)', 'butene1(85)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['C=CCCCC(123)', 'CH3(18)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(0.105698,'m^3/(mol*s)'), n=2.13, Ea=(23.0748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C2H5(32)', '[CH2]C[CH]CC(92)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(8.73e+14,'cm^3/(mol*s)'), n=-0.699, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs
Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction6',
    reactants = ['npropyl(70)', '[CH2][CH]CC(87)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(9.73519e+06,'m^3/(mol*s)'), n=0.0484062, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C_rad/H2/Cs]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction7',
    reactants = ['H(3)', 'CC[CH]C[CH]CC(124)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]CC[CH]CC(125)', 'CH3(18)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.23e+15,'cm^3/(mol*s)'), n=-0.562, Ea=(0.085772,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""From training reaction 10 used for C_methyl;C_rad/H2/Cs
Exact match found for rate rule [C_rad/H2/Cs;C_methyl]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction9',
    reactants = ['H(3)', 'C[CH]CC[CH]CC(111)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction10',
    reactants = ['H(3)', 'CC[CH][CH]CCC(126)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2][CH]CCCC(127)', 'CH3(18)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(9.04938e+06,'m^3/(mol*s)'), n=0.0954109, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C_methyl]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction12',
    reactants = ['H(3)', 'C[CH][CH]CCCC(115)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction13',
    reactants = ['H(3)', '[CH2]CCC[CH]CC(128)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(3.48677e-12,'cm^3/(molecule*s)'), n=0.6, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 18 used for C_rad/H2/Cs;H_rad
Exact match found for rate rule [C_rad/H2/Cs;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -3.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction14',
    reactants = ['H(3)', '[CH2]C[CH]CCCC(129)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(3.48677e-12,'cm^3/(molecule*s)'), n=0.6, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 18 used for C_rad/H2/Cs;H_rad
Exact match found for rate rule [C_rad/H2/Cs;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -3.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction15',
    reactants = ['CC[CH]CCC(130)', 'CH2(S)(24)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS15',
    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 = 'reaction16',
    reactants = ['CH2(S)(24)', 'C[CH]CCCC(118)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(215646,'m^3/(mol*s)'), n=0.444, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction17',
    reactants = ['CCC[CH]CCC(73)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.352e+10,'s^-1'), n=0.88, Ea=(158.992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CC[CH]CCCC(72)'],
    products = ['C[CH]CCCCC(75)'],
    transitionState = 'TS18',
    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 = 'reaction19',
    reactants = ['[CH2]CCCCCC(76)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.064e+06,'s^-1'), n=1.93, Ea=(141.419,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 108 used for R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]C(CC)CCC(131)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS20',
    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 = 'reaction21',
    reactants = ['[CH2]C(C)CCCC(119)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(5.59192e+09,'s^-1'), n=1.025, Ea=(194.765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;CH3] for rate rule [cCs(-HC)CJ;CsJ-HH;CH3]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction22',
    reactants = ['butyl_1(69)', '[CH]CC(84)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS22',
    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/H2/Cs;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['C2H5(32)', '[CH]CCCC(98)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS23',
    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/H2/Cs;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction24',
    reactants = ['H(3)', 'CC[C]CCCC(132)'],
    products = ['CC[CH]CCCC(72)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

network(
    label = '19',
    isomers = [
        'CC[CH]CCCC(72)',
    ],
    reactants = [
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '19',
    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,
)

