species(
    label = '[CH2]CCCCC(74)',
    structure = SMILES('[CH2]CCCCC'),
    E0 = (13.3818,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.1674,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3202.63,'J/mol'), sigma=(6.0508,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=500.24 K, Pc=32.8 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.795713,0.061583,-2.70843e-05,7.8915e-10,1.81285e-12,1732.05,27.3958], Tmin=(100,'K'), Tmax=(1257.3,'K')), NASAPolynomial(coeffs=[11.7154,0.0395171,-1.58794e-05,2.86532e-09,-1.94139e-13,-2015.57,-31.7693], Tmin=(1257.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(13.3818,'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(RCCJ)"""),
)

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=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'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3203.14,'J/mol'), sigma=(5.85075,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=500.32 K, Pc=36.29 bar (from Joback method)"""),
    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 = 'C2H4(29)',
    structure = SMILES('C=C'),
    E0 = (42.0619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2334.71,'J/mol'), sigma=(3.971,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.9592,-0.00757051,5.7099e-05,-6.91588e-08,2.69884e-11,5089.78,4.0973], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.99183,0.0104834,-3.71721e-06,5.94628e-10,-3.5363e-14,4268.66,-0.269082], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(42.0619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(133.032,'J/(mol*K)'), label="""C2H4""", comment="""Thermo library: FFCM1(-)"""),
)

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 = '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]CCCC(71)',
    structure = SMILES('[CH2]CCCC'),
    E0 = (37.1621,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,184.478,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00456989,'amu*angstrom^2'), symmetry=1, barrier=(5.33762,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.224548,'amu*angstrom^2'), symmetry=1, barrier=(5.34472,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.920646,'amu*angstrom^2'), symmetry=1, barrier=(22.1146,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.927069,'amu*angstrom^2'), symmetry=1, barrier=(22.1135,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (71.1408,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3051.59,'J/mol'), sigma=(5.73385,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=476.65 K, Pc=36.73 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.58666,0.0452266,-8.34997e-06,-1.27363e-08,5.90991e-12,4562.96,22.303], Tmin=(100,'K'), Tmax=(1123.46,'K')), NASAPolynomial(coeffs=[9.06519,0.033879,-1.35994e-05,2.48444e-09,-1.70983e-13,1918.36,-18.9386], Tmin=(1123.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(37.1621,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'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)"""),
)

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 = '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 = '[CH2]C[CH2](83)',
    structure = SMILES('[CH2]C[CH2]'),
    E0 = (290.499,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100],'cm^-1')),
        HinderedRotor(inertia=(0.0167608,'amu*angstrom^2'), symmetry=1, barrier=(29.9602,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.000703342,'amu*angstrom^2'), symmetry=1, barrier=(7.98579,'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=[3.12863,0.0145638,1.31003e-05,-2.16419e-08,7.8594e-12,34974.2,14.113], Tmin=(100,'K'), Tmax=(1043.7,'K')), NASAPolynomial(coeffs=[5.43609,0.0169627,-6.50459e-06,1.20126e-09,-8.4342e-14,33880.3,-0.0512246], Tmin=(1043.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(290.499,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(RCCJ) + radical(RCCJ)"""),
)

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]CC[CH2](88)',
    structure = SMILES('[CH2]CC[CH2]'),
    E0 = (266.469,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,4000],'cm^-1')),
        HinderedRotor(inertia=(0.211655,'amu*angstrom^2'), symmetry=1, barrier=(7.12455,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.211654,'amu*angstrom^2'), symmetry=1, barrier=(7.12451,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0158129,'amu*angstrom^2'), symmetry=1, barrier=(34.4227,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.1063,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2896.88,'J/mol'), sigma=(5.41451,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=452.49 K, Pc=41.41 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.35532,0.0344795,-1.7272e-05,4.08056e-09,-3.78294e-13,32109.4,17.5603], Tmin=(100,'K'), Tmax=(2451.43,'K')), NASAPolynomial(coeffs=[13.9856,0.0155027,-5.66051e-06,9.22853e-10,-5.62713e-14,26407.1,-48.9779], Tmin=(2451.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(266.469,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(RCCJ) + radical(RCCJ)"""),
)

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'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3202.63,'J/mol'), sigma=(6.0508,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=500.24 K, Pc=32.8 bar (from Joback method)"""),
    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 = 'C2H4(T)(79)',
    structure = SMILES('[CH2][CH2]'),
    E0 = (318.146,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,180,1436.16,1437.36,2688.4,2689.63],'cm^-1')),
        HinderedRotor(inertia=(0.0257474,'amu*angstrom^2'), symmetry=1, barrier=(17.2422,'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=[3.40737,0.0100311,6.40983e-06,-1.41299e-08,5.92706e-12,38288.2,6.11699], Tmin=(100,'K'), Tmax=(954.25,'K')), NASAPolynomial(coeffs=[5.52245,0.0085618,-2.90747e-06,5.02363e-10,-3.4458e-14,37547.8,-5.75253], Tmin=(954.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.146,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""C2H4(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C[CH]CCC(133)',
    structure = SMILES('[CH2]C[CH]CCC'),
    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=(0.0403471,'amu*angstrom^2'), symmetry=1, barrier=(1.30103,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0403471,'amu*angstrom^2'), symmetry=1, barrier=(1.30103,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0403471,'amu*angstrom^2'), symmetry=1, barrier=(1.30103,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0403471,'amu*angstrom^2'), symmetry=1, barrier=(1.30103,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0403471,'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,-2.58694e-05,5.45791e-09,-4.38976e-13,25075.2,26.6482], Tmin=(100,'K'), Tmax=(2623.49,'K')), NASAPolynomial(coeffs=[25.9083,0.0202382,-7.72862e-06,1.22324e-09,-7.11917e-14,11490.8,-115.117], Tmin=(2623.49,'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(RCCJ) + radical(RCCJCC)"""),
)

species(
    label = '[CH2]CCC[CH2](95)',
    structure = SMILES('[CH2]CCC[CH2]'),
    E0 = (242.408,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,950.226,951.614],'cm^-1')),
        HinderedRotor(inertia=(0.151601,'amu*angstrom^2'), symmetry=1, barrier=(3.48561,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152212,'amu*angstrom^2'), symmetry=1, barrier=(3.49966,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151937,'amu*angstrom^2'), symmetry=1, barrier=(3.49333,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152225,'amu*angstrom^2'), symmetry=1, barrier=(3.49995,'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=[1.59414,0.0462306,-1.93712e-05,-2.7787e-10,1.60866e-12,29247,23.3748], Tmin=(100,'K'), Tmax=(1249.03,'K')), NASAPolynomial(coeffs=[9.59758,0.0304327,-1.22077e-05,2.20147e-09,-1.4915e-13,26480.7,-20.0873], Tmin=(1249.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(242.408,'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(RCCJ)"""),
)

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 = '[CH2]CCC[CH]C(113)',
    structure = SMILES('[CH2]CCC[CH]C'),
    E0 = (207.828,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,196.011,408.561,2850.35],'cm^-1')),
        HinderedRotor(inertia=(0.0727004,'amu*angstrom^2'), symmetry=1, barrier=(1.79832,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0727004,'amu*angstrom^2'), symmetry=1, barrier=(1.79832,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0727004,'amu*angstrom^2'), symmetry=1, barrier=(1.79832,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0727004,'amu*angstrom^2'), symmetry=1, barrier=(1.79832,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0727004,'amu*angstrom^2'), symmetry=1, barrier=(1.79832,'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,-2.8069e-05,6.53705e-09,-6.02902e-13,25084.2,27.6084], Tmin=(100,'K'), Tmax=(2373.07,'K')), NASAPolynomial(coeffs=[16.6366,0.0306851,-1.1934e-05,2.00437e-09,-1.25401e-13,17896.2,-58.5434], Tmin=(2373.07,'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(RCCJ) + radical(RCCJC)"""),
)

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 = '[CH2]CCCC[CH2](290)',
    structure = SMILES('[CH2]CCCC[CH2]'),
    E0 = (218.628,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,200,800,1600],'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),
    ],
    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=[0.837596,0.0621036,-3.61211e-05,1.03934e-08,-1.21291e-12,26414.9,28.3503], Tmin=(100,'K'), Tmax=(1928.7,'K')), NASAPolynomial(coeffs=[15.7887,0.0310956,-1.20053e-05,2.05758e-09,-1.32395e-13,20647.7,-53.6008], Tmin=(1928.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(218.628,'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(RCCJ) + radical(RCCJ)"""),
)

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 = '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 = '[CH]CCCCC(120)',
    structure = SMILES('[CH]CCCCC'),
    E0 = (256.351,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1595,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.55961,0.065392,-4.03687e-05,1.25377e-08,-1.57983e-12,30964.4,27.4785], Tmin=(100,'K'), Tmax=(1818.37,'K')), NASAPolynomial(coeffs=[16.4429,0.0304519,-1.15457e-05,1.97026e-09,-1.2694e-13,25188.1,-58.6463], Tmin=(1818.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(256.351,'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(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 = (157.751,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (126.29,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (377.561,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (374.343,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (419.632,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (381.204,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (419.632,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (378.682,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (419.62,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (419.62,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (430.42,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (456.083,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (59.8242,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (154.801,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (418.242,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (468.143,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['H(3)', 'C=CCCCC(123)'],
    products = ['[CH2]CCCCC(74)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(3.01e+08,'cm^3/(mol*s)'), n=1.6, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 10 used for Cds-CsH_Cds-HH;HJ
Exact match found for rate rule [Cds-CsH_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction2',
    reactants = ['C2H4(29)', 'butyl_1(69)'],
    products = ['[CH2]CCCCC(74)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(4240,'cm^3/(mol*s)'), n=2.41, Ea=(21.171,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH
Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['npropyl(70)', '[CH2]C[CH2](83)'],
    products = ['[CH2]CCCCC(74)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.746e+15,'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
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction6',
    reactants = ['C2H5(32)', '[CH2]CC[CH2](88)'],
    products = ['[CH2]CCCCC(74)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.746e+15,'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
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction7',
    reactants = ['H(3)', '[CH2]CC[CH]CC(125)'],
    products = ['[CH2]CCCCC(74)'],
    transitionState = 'TS5',
    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 = 'reaction8',
    reactants = ['butyl_1(69)', 'C2H4(T)(79)'],
    products = ['[CH2]CCCCC(74)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(1.94704e+07,'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
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction9',
    reactants = ['H(3)', '[CH2]C[CH]CCC(133)'],
    products = ['[CH2]CCCCC(74)'],
    transitionState = 'TS7',
    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 = ['[CH2]CCC[CH2](95)', 'CH3(18)'],
    products = ['[CH2]CCCCC(74)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(2.46e+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
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction11',
    reactants = ['H(3)', '[CH2]CCC[CH]C(113)'],
    products = ['[CH2]CCCCC(74)'],
    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 = 'reaction12',
    reactants = ['H(3)', '[CH2][CH]CCCC(127)'],
    products = ['[CH2]CCCCC(74)'],
    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 = 'reaction13',
    reactants = ['H(3)', '[CH2]CCCC[CH2](290)'],
    products = ['[CH2]CCCCC(74)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(6.97354e-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
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -3.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction12',
    reactants = ['CH2(S)(24)', '[CH2]CCCC(71)'],
    products = ['[CH2]CCCCC(74)'],
    transitionState = 'TS12',
    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 = 'reaction13',
    reactants = ['[CH2]CCCCC(74)'],
    products = ['C[CH]CCCC(118)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(262000,'s^-1'), n=1.62, Ea=(11.1,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 112 CCCCC[CH2]-1 <=> C[CH]CCCC in intra_H_migration/training
This reaction matched rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)]
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]CCCCC(74)'],
    products = ['CC[CH]CCC(130)'],
    transitionState = 'TS14',
    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 = 'reaction15',
    reactants = ['[CH2]CCCC(71)', 'CH2(T)(17)'],
    products = ['[CH2]CCCCC(74)'],
    transitionState = 'TS15',
    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 = 'reaction16',
    reactants = ['H(3)', '[CH]CCCCC(120)'],
    products = ['[CH2]CCCCC(74)'],
    transitionState = 'TS16',
    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 = '642',
    isomers = [
        '[CH2]CCCCC(74)',
    ],
    reactants = [
        ('H(3)', 'C=CCCCC(123)'),
        ('C2H4(29)', 'butyl_1(69)'),
        ('CH2(S)(24)', '[CH2]CCCC(71)'),
        ('[CH2]CCCC(71)', 'CH2(T)(17)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '642',
    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,
)

