species(
    label = 'C=C[C]=CC[CH]C(26546)',
    structure = SMILES('C=C[C]=CC[CH]C'),
    E0 = (404.912,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3025,407.5,1350,352.5,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,294.85,294.86,294.863],'cm^-1')),
        HinderedRotor(inertia=(0.156474,'amu*angstrom^2'), symmetry=1, barrier=(9.6532,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156453,'amu*angstrom^2'), symmetry=1, barrier=(9.65321,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00193894,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.17079,'amu*angstrom^2'), symmetry=1, barrier=(72.2365,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.867493,0.0658641,-4.79219e-05,1.96362e-08,-3.42366e-12,48814.8,28.5322], Tmin=(100,'K'), Tmax=(1316.96,'K')), NASAPolynomial(coeffs=[10.6687,0.0360945,-1.40143e-05,2.47144e-09,-1.65212e-13,46233.2,-21.4515], Tmin=(1316.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(404.912,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(RCCJC) + radical(C=CJC=C)"""),
)

species(
    label = 'C3H6(72)',
    structure = SMILES('C=CC'),
    E0 = (5.9763,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.497558,'amu*angstrom^2'), symmetry=1, barrier=(11.4398,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2218.31,'J/mol'), sigma=(4.982,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.31912,0.00817959,3.34736e-05,-4.36194e-08,1.58213e-11,749.325,9.54025], Tmin=(100,'K'), Tmax=(983.754,'K')), NASAPolynomial(coeffs=[5.36755,0.0170743,-6.35108e-06,1.1662e-09,-8.2762e-14,-487.138,-4.54468], Tmin=(983.754,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.9763,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), label="""C3H6""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH2CHCCH(26391)',
    structure = SMILES('C#CC=C'),
    E0 = (274.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,750,770,3400,2100,3010,987.5,1337.5,450,1655,2175,525],'cm^-1')),
        HinderedRotor(inertia=(1.46338,'amu*angstrom^2'), symmetry=1, barrier=(33.6459,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2968.28,'J/mol'), sigma=(5.18,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.87083,0.0182042,1.06711e-05,-2.72492e-08,1.19478e-11,33023.8,11.2934], Tmin=(100,'K'), Tmax=(955.249,'K')), NASAPolynomial(coeffs=[8.52653,0.0108962,-3.56564e-06,6.31243e-10,-4.51891e-14,31196.2,-19.6435], Tmin=(955.249,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(274.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), label="""CH2CHCCH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C1[C]=CCC1C(26831)',
    structure = SMILES('[CH2]C1[C]=CCC1C'),
    E0 = (420.012,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.59372,0.0347164,5.31461e-05,-9.18254e-08,3.73494e-11,50618.9,24.1344], Tmin=(100,'K'), Tmax=(955.9,'K')), NASAPolynomial(coeffs=[13.7373,0.0293371,-9.71087e-06,1.73752e-09,-1.25238e-13,46221.4,-44.7619], Tmin=(955.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(420.012,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopentene) + radical(Isobutyl) + radical(cyclopentene-vinyl)"""),
)

species(
    label = 'H(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C=C[C]=CC=CC(26885)',
    structure = SMILES('C=C[C]=CC=CC'),
    E0 = (308.663,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.06111,'amu*angstrom^2'), symmetry=1, barrier=(24.3971,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.06133,'amu*angstrom^2'), symmetry=1, barrier=(24.402,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.06153,'amu*angstrom^2'), symmetry=1, barrier=(24.4066,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.626221,0.0639671,-3.17197e-05,-8.30427e-09,9.18887e-12,37254.3,24.142], Tmin=(100,'K'), Tmax=(959.702,'K')), NASAPolynomial(coeffs=[15.6348,0.0252614,-8.49925e-06,1.45962e-09,-9.99842e-14,33275.2,-53.3703], Tmin=(959.702,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(308.663,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CJC=C)"""),
)

species(
    label = 'C=C[C]=CCC=C(26886)',
    structure = SMILES('C=C[C]=CCC=C'),
    E0 = (339.517,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1685,370,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.942684,'amu*angstrom^2'), symmetry=1, barrier=(21.6741,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.943126,'amu*angstrom^2'), symmetry=1, barrier=(21.6843,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.943754,'amu*angstrom^2'), symmetry=1, barrier=(21.6988,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.837331,0.0593947,-2.41508e-05,-1.16023e-08,9.07577e-12,40957.4,26.4071], Tmin=(100,'K'), Tmax=(987.014,'K')), NASAPolynomial(coeffs=[14.17,0.0277146,-9.9751e-06,1.76734e-09,-1.22175e-13,37236.7,-43.2568], Tmin=(987.014,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(339.517,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CJC=C)"""),
)

species(
    label = 'C=CC#CC[CH]C(26887)',
    structure = SMILES('C=CC#CC[CH]C'),
    E0 = (376.7,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2100,2250,500,550,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,316.541,316.56,2035.99],'cm^-1')),
        HinderedRotor(inertia=(0.0016823,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.240233,'amu*angstrom^2'), symmetry=1, barrier=(17.0829,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.20653,'amu*angstrom^2'), symmetry=1, barrier=(85.7937,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.20657,'amu*angstrom^2'), symmetry=1, barrier=(85.7931,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.24139,0.0530279,-2.0922e-05,-4.58952e-09,4.22975e-12,45412.3,28.3313], Tmin=(100,'K'), Tmax=(1071.36,'K')), NASAPolynomial(coeffs=[10.1342,0.0335172,-1.27741e-05,2.26848e-09,-1.53959e-13,42721.1,-18.8515], Tmin=(1071.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(376.7,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCtH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-Ct(Cds-Cds)) + radical(RCCJC)"""),
)

species(
    label = 'C=C=C=CC[CH]C(26888)',
    structure = SMILES('C=C=C=CC[CH]C'),
    E0 = (435.302,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,563.333,586.667,610,1970,2140,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,198.123,198.15],'cm^-1')),
        HinderedRotor(inertia=(0.207718,'amu*angstrom^2'), symmetry=1, barrier=(5.78627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.207775,'amu*angstrom^2'), symmetry=1, barrier=(5.78627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.699985,'amu*angstrom^2'), symmetry=1, barrier=(19.5058,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.39894,0.0608228,-4.43865e-05,1.88265e-08,-3.60941e-12,52445.2,26.1176], Tmin=(100,'K'), Tmax=(1146,'K')), NASAPolynomial(coeffs=[7.22273,0.0404954,-1.77799e-05,3.34853e-09,-2.32893e-13,51110.4,-2.77243], Tmin=(1146,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(435.302,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Cdd-CdsCds) + radical(RCCJC)"""),
)

species(
    label = '[CH]=[C]C=C(4699)',
    structure = SMILES('[CH]=C=C[CH2]'),
    E0 = (451.584,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,3000,3100,440,815,1455,1000,180,1024.85,1025.53,1026.61],'cm^-1')),
        HinderedRotor(inertia=(0.00938781,'amu*angstrom^2'), symmetry=1, barrier=(7.01846,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.76805,0.020302,8.75519e-06,-2.87666e-08,1.37354e-11,54363.7,13.5565], Tmin=(100,'K'), Tmax=(915.031,'K')), NASAPolynomial(coeffs=[9.46747,0.00887314,-1.78262e-06,2.38534e-10,-1.6263e-14,52390.1,-22.2544], Tmin=(915.031,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(451.584,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=C=CJ) + radical(Allyl_P)"""),
)

species(
    label = 'C3H6(T)(143)',
    structure = SMILES('[CH2][CH]C'),
    E0 = (284.865,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.238389,'amu*angstrom^2'), symmetry=1, barrier=(5.48103,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00909639,'amu*angstrom^2'), symmetry=1, barrier=(22.1005,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.93778,0.0190991,4.26842e-06,-1.44873e-08,5.74941e-12,34303.2,12.9695], Tmin=(100,'K'), Tmax=(1046.81,'K')), NASAPolynomial(coeffs=[5.93909,0.0171892,-6.69152e-06,1.21546e-09,-8.39795e-14,33151.2,-4.14888], Tmin=(1046.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(284.865,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), label="""C3H6(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C=C[C]=C[CH]CC(26762)',
    structure = SMILES('[CH2]C=[C]C=CCC'),
    E0 = (316.276,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,308.293,308.503],'cm^-1')),
        HinderedRotor(inertia=(0.183912,'amu*angstrom^2'), symmetry=1, barrier=(12.3528,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.09781,'amu*angstrom^2'), symmetry=1, barrier=(74.0708,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.312108,'amu*angstrom^2'), symmetry=1, barrier=(20.9927,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.09971,'amu*angstrom^2'), symmetry=1, barrier=(74.0687,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.865944,0.0585056,-1.52563e-05,-2.01906e-08,1.18576e-11,38161.3,26.9225], Tmin=(100,'K'), Tmax=(978.016,'K')), NASAPolynomial(coeffs=[13.0042,0.0324952,-1.16115e-05,2.03325e-09,-1.39164e-13,34656.7,-37.1461], Tmin=(978.016,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(316.276,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(C=CC=CCJ) + radical(C=CJC=C)"""),
)

species(
    label = '[CH2]CCC=[C]C=C(26889)',
    structure = SMILES('[CH2]CCC=[C]C=C'),
    E0 = (415.712,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000,180,180,492.963],'cm^-1')),
        HinderedRotor(inertia=(0.0740369,'amu*angstrom^2'), symmetry=1, barrier=(12.9547,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0743448,'amu*angstrom^2'), symmetry=1, barrier=(12.9524,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.103778,'amu*angstrom^2'), symmetry=1, barrier=(12.9611,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(4.53548,'amu*angstrom^2'), symmetry=1, barrier=(104.28,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.482412,0.0689841,-4.78335e-05,1.46892e-08,-8.94867e-13,50132.3,28.9684], Tmin=(100,'K'), Tmax=(1096.54,'K')), NASAPolynomial(coeffs=[13.846,0.0314271,-1.1767e-05,2.06912e-09,-1.39604e-13,46528.7,-39.8029], Tmin=(1096.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(415.712,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(RCCJ) + radical(C=CJC=C)"""),
)

species(
    label = 'C=CC=[C]C[CH]C(26890)',
    structure = SMILES('C=CC=[C]C[CH]C'),
    E0 = (443.758,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3025,407.5,1350,352.5,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,180,180,1950.04],'cm^-1')),
        HinderedRotor(inertia=(0.557773,'amu*angstrom^2'), symmetry=1, barrier=(12.8243,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.557774,'amu*angstrom^2'), symmetry=1, barrier=(12.8243,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.102987,'amu*angstrom^2'), symmetry=1, barrier=(12.8244,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0238515,'amu*angstrom^2'), symmetry=1, barrier=(12.8242,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.88849,0.0641557,-4.41666e-05,1.62849e-08,-2.51557e-12,53487,29.3363], Tmin=(100,'K'), Tmax=(1475.31,'K')), NASAPolynomial(coeffs=[12.0514,0.0338898,-1.33942e-05,2.37939e-09,-1.59213e-13,50193.3,-28.8594], Tmin=(1475.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(443.758,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(RCCJC) + radical(Cds_S)"""),
)

species(
    label = 'C=C=C[CH]C[CH]C(26880)',
    structure = SMILES('C=[C]C=CC[CH]C'),
    E0 = (404.912,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3025,407.5,1350,352.5,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,294.85,294.86,294.863],'cm^-1')),
        HinderedRotor(inertia=(0.156474,'amu*angstrom^2'), symmetry=1, barrier=(9.6532,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156453,'amu*angstrom^2'), symmetry=1, barrier=(9.65321,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00193894,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.17079,'amu*angstrom^2'), symmetry=1, barrier=(72.2365,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.867493,0.0658641,-4.79219e-05,1.96362e-08,-3.42366e-12,48814.8,28.5322], Tmin=(100,'K'), Tmax=(1316.96,'K')), NASAPolynomial(coeffs=[10.6687,0.0360945,-1.40143e-05,2.47144e-09,-1.65212e-13,46233.2,-21.4515], Tmin=(1316.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(404.912,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CJC=C) + radical(RCCJC)"""),
)

species(
    label = 'C=C[C]=[C]CCC(26891)',
    structure = SMILES('[CH2][CH]C#CCCC'),
    E0 = (412.585,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2100,2250,500,550,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,200,800,1600],'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 = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.03744,0.0597457,-2.87968e-05,-3.97653e-09,6.69109e-12,49734.2,29.6775], Tmin=(100,'K'), Tmax=(901.992,'K')), NASAPolynomial(coeffs=[10.2886,0.0339748,-1.13079e-05,1.84698e-09,-1.19697e-13,47444.7,-17.4395], Tmin=(901.992,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(412.585,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtCs) + radical(RCCJ) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C=CC=C[CH][CH]C(26892)',
    structure = SMILES('[CH2]C=CC=C[CH]C'),
    E0 = (258.393,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.16037,0.0465164,2.35899e-05,-6.26249e-08,2.70691e-11,31194,25.1628], Tmin=(100,'K'), Tmax=(970.33,'K')), NASAPolynomial(coeffs=[14.5415,0.0300016,-1.06228e-05,1.92704e-09,-1.37632e-13,26777.8,-48.3656], Tmin=(970.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(258.393,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(Allyl_S) + radical(C=CC=CCJ)"""),
)

species(
    label = '[CH]=CC=CC[CH]C(26893)',
    structure = SMILES('[CH]=CC=CC[CH]C'),
    E0 = (453.012,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,260.696,260.817],'cm^-1')),
        HinderedRotor(inertia=(0.123285,'amu*angstrom^2'), symmetry=1, barrier=(5.94718,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00247474,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.296061,'amu*angstrom^2'), symmetry=1, barrier=(14.2872,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.295662,'amu*angstrom^2'), symmetry=1, barrier=(14.2832,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.552668,0.0663651,-4.67292e-05,1.72963e-08,-2.615e-12,54616.7,30.4848], Tmin=(100,'K'), Tmax=(1546.3,'K')), NASAPolynomial(coeffs=[14.7971,0.029517,-1.09841e-05,1.8852e-09,-1.23372e-13,50211.5,-44.4452], Tmin=(1546.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(453.012,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_P) + radical(RCCJC)"""),
)

species(
    label = '[CH2][CH]CC=CC=C(26894)',
    structure = SMILES('[CH2][CH]CC=CC=C'),
    E0 = (411.163,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,329.023,329.113,1248.96],'cm^-1')),
        HinderedRotor(inertia=(0.00812317,'amu*angstrom^2'), symmetry=1, barrier=(8.99186,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.117017,'amu*angstrom^2'), symmetry=1, barrier=(8.99368,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.117274,'amu*angstrom^2'), symmetry=1, barrier=(8.99313,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.268152,'amu*angstrom^2'), symmetry=1, barrier=(20.6196,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.77608,0.0623764,-3.69001e-05,8.2386e-09,2.34681e-13,49574.6,31.0578], Tmin=(100,'K'), Tmax=(1171.95,'K')), NASAPolynomial(coeffs=[12.5854,0.0327713,-1.2705e-05,2.26676e-09,-1.53514e-13,46071.7,-30.9246], Tmin=(1171.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(411.163,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(RCCJC) + radical(RCCJ)"""),
)

species(
    label = 'C=[C][C]=CCCC(26895)',
    structure = SMILES('[CH2]C#C[CH]CCC'),
    E0 = (362.457,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.649562,0.0655425,-4.65377e-05,1.84484e-08,-3.04779e-12,43720.9,28.7561], Tmin=(100,'K'), Tmax=(1414.55,'K')), NASAPolynomial(coeffs=[12.3671,0.0324084,-1.14022e-05,1.88945e-09,-1.21257e-13,40405.9,-31.8379], Tmin=(1414.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(362.457,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtCs) + radical(Sec_Propargyl) + radical(Propargyl)"""),
)

species(
    label = '[CH]=C[C]=CCCC(26896)',
    structure = SMILES('[CH]C=C=CCCC'),
    E0 = (434.936,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,540,610,2055,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,200,800,1066.67,1333.33,1600],'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 = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.451631,0.0688653,-4.15446e-05,1.24469e-08,-1.51718e-12,52446,28.8627], Tmin=(100,'K'), Tmax=(1855.98,'K')), NASAPolynomial(coeffs=[16.7116,0.0338211,-1.32213e-05,2.27302e-09,-1.46731e-13,46410.5,-59.6373], Tmin=(1855.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(434.936,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'C[CH]CC=C1[CH]C1(26897)',
    structure = SMILES('C[CH]CC=C1[CH]C1'),
    E0 = (440.052,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.39697,0.0458961,8.77171e-06,-3.60502e-08,1.48938e-11,53029.5,26.1133], Tmin=(100,'K'), Tmax=(1036.7,'K')), NASAPolynomial(coeffs=[10.5313,0.0362648,-1.43515e-05,2.65062e-09,-1.85738e-13,49759.2,-24.9222], Tmin=(1036.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(440.052,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + ring(Methylene_cyclopropane) + radical(Allyl_S) + radical(RCCJC)"""),
)

species(
    label = 'CC1C[CH][C]=CC1(26810)',
    structure = SMILES('CC1C[CH][C]=CC1'),
    E0 = (322.353,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.87678,0.0257975,7.87027e-05,-1.14147e-07,4.34775e-11,38865.3,18.7763], Tmin=(100,'K'), Tmax=(979.642,'K')), NASAPolynomial(coeffs=[12.9631,0.0328861,-1.23162e-05,2.34734e-09,-1.73065e-13,34180.9,-47.3029], Tmin=(979.642,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(322.353,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclohexene) + radical(cyclohexene-allyl) + radical(Cds_S)"""),
)

species(
    label = 'C=CC=CC=CC(26898)',
    structure = SMILES('C=CC=CC=CC'),
    E0 = (109.668,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.707394,0.0573829,-2.46592e-06,-4.14181e-08,2.10721e-11,13322.1,24.2541], Tmin=(100,'K'), Tmax=(964.431,'K')), NASAPolynomial(coeffs=[17.1632,0.0251951,-8.49313e-06,1.52032e-09,-1.08853e-13,8470.8,-63.2347], Tmin=(964.431,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(109.668,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=CC=CCC=C(26899)',
    structure = SMILES('C=CC=CCC=C'),
    E0 = (140.522,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.928267,0.0526924,5.5285e-06,-4.52831e-08,2.12066e-11,17024.7,26.4844], Tmin=(100,'K'), Tmax=(980.344,'K')), NASAPolynomial(coeffs=[15.6612,0.0277121,-1.00058e-05,1.83677e-09,-1.31769e-13,12447.8,-52.9117], Tmin=(980.344,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(140.522,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C=C=CCCC(26900)',
    structure = SMILES('C=C=C=CCCC'),
    E0 = (240.855,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.668371,0.0667643,-4.57467e-05,1.60631e-08,-2.31171e-12,29093.3,26.0099], Tmin=(100,'K'), Tmax=(1596.03,'K')), NASAPolynomial(coeffs=[14.679,0.0316501,-1.27448e-05,2.27795e-09,-1.52402e-13,24621,-48.1335], Tmin=(1596.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(240.855,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Cdd-CdsCds)"""),
)

species(
    label = '[CH2]C(C)C=[C]C=C(26550)',
    structure = SMILES('[CH2]C(C)C=[C]C=C'),
    E0 = (407.576,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,302.368,302.374],'cm^-1')),
        HinderedRotor(inertia=(0.183703,'amu*angstrom^2'), symmetry=1, barrier=(11.9185,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.183705,'amu*angstrom^2'), symmetry=1, barrier=(11.9186,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.338998,'amu*angstrom^2'), symmetry=1, barrier=(21.9946,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.1268,'amu*angstrom^2'), symmetry=1, barrier=(73.1071,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3460.2,'J/mol'), sigma=(6.07058,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=540.47 K, Pc=35.1 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.621362,0.0654423,-3.25224e-05,-6.9307e-09,8.77755e-12,49149.8,28.2179], Tmin=(100,'K'), Tmax=(938.04,'K')), NASAPolynomial(coeffs=[14.2172,0.0292934,-9.62003e-06,1.59778e-09,-1.06331e-13,45638.8,-41.623], Tmin=(938.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(407.576,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CJC=C) + radical(Isobutyl)"""),
)

species(
    label = 'C=CC1=CCC1C(26787)',
    structure = SMILES('C=CC1=CCC1C'),
    E0 = (162.922,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.25068,0.0376863,5.99861e-05,-1.09104e-07,4.56988e-11,19714.8,21.9043], Tmin=(100,'K'), Tmax=(949.122,'K')), NASAPolynomial(coeffs=[18.429,0.0225385,-6.55119e-06,1.18339e-09,-9.05871e-14,13875.3,-73.6584], Tmin=(949.122,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(162.922,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclobutene)"""),
)

species(
    label = 'CHCH3(T)(95)',
    structure = SMILES('[CH]C'),
    E0 = (343.893,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,592.414,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00438699,'amu*angstrom^2'), symmetry=1, barrier=(26.7685,'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=[3.82363,-0.000909515,3.2138e-05,-3.7348e-08,1.3309e-11,41371.4,7.10948], Tmin=(100,'K'), Tmax=(960.812,'K')), NASAPolynomial(coeffs=[4.30487,0.00943069,-3.27559e-06,5.95121e-10,-4.27307e-14,40709.1,1.84202], Tmin=(960.812,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(343.893,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""CHCH3(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C=[C]C=C(26613)',
    structure = SMILES('[CH2]C=[C]C=C'),
    E0 = (374.947,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000,180],'cm^-1')),
        HinderedRotor(inertia=(2.07984,'amu*angstrom^2'), symmetry=1, barrier=(47.8195,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.07746,'amu*angstrom^2'), symmetry=1, barrier=(47.7649,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (66.1011,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.22509,0.0302876,1.05277e-05,-3.68274e-08,1.72727e-11,45167.7,17.3269], Tmin=(100,'K'), Tmax=(923.516,'K')), NASAPolynomial(coeffs=[10.3879,0.0174192,-5.09531e-06,8.16549e-10,-5.51179e-14,42701,-26.5965], Tmin=(923.516,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(374.947,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CJC=C) + radical(C=CC=CCJ)"""),
)

species(
    label = '[CH2]C=[C]C1CC1C(26764)',
    structure = SMILES('[CH2]C=[C]C1CC1C'),
    E0 = (434.816,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.24404,0.0420355,3.86642e-05,-8.04136e-08,3.38016e-11,52412.3,25.3543], Tmin=(100,'K'), Tmax=(966.187,'K')), NASAPolynomial(coeffs=[15.8517,0.027281,-9.41111e-06,1.73528e-09,-1.27113e-13,47455.4,-55.6604], Tmin=(966.187,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(434.816,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(Cds_S) + radical(Allyl_P)"""),
)

species(
    label = 'C[C]=C=CC[CH]C(26901)',
    structure = SMILES('CC#C[CH]C[CH]C'),
    E0 = (400.496,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.38507,0.0589557,-3.32621e-05,5.14706e-10,7.29583e-12,48261.7,27.8166], Tmin=(100,'K'), Tmax=(715.493,'K')), NASAPolynomial(coeffs=[6.53724,0.040084,-1.45201e-05,2.45238e-09,-1.60002e-13,47270.2,2.90869], Tmin=(715.493,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(400.496,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtCs) + radical(RCCJC) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C[CH]C[C]=C=CC(26902)',
    structure = SMILES('C[CH]C#CC[CH]C'),
    E0 = (401.785,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.33192,0.0575389,-3.13494e-05,3.08788e-09,3.77605e-12,48420.8,28.8838], Tmin=(100,'K'), Tmax=(816.47,'K')), NASAPolynomial(coeffs=[7.004,0.0388333,-1.36705e-05,2.27754e-09,-1.47717e-13,47191.9,0.815429], Tmin=(816.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(401.785,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtCs) + radical(RCCJC) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C[CH][CH]C=C=CC(26903)',
    structure = SMILES('C[CH]C=C[C]=CC'),
    E0 = (339.333,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.736739,0.0627147,-3.12792e-05,-7.09226e-10,4.05418e-12,40937.5,24.7234], Tmin=(100,'K'), Tmax=(1053.11,'K')), NASAPolynomial(coeffs=[12.798,0.0332713,-1.26562e-05,2.26078e-09,-1.5461e-13,37489.5,-38.3988], Tmin=(1053.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(339.333,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(Allyl_S) + radical(C=CJC=C)"""),
)

species(
    label = '[CH2][CH]CC=C=CC(26904)',
    structure = SMILES('[CH2][CH]CC=C=CC'),
    E0 = (463.944,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,3025,407.5,1350,352.5,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,184.283,1213.03],'cm^-1')),
        HinderedRotor(inertia=(0.272302,'amu*angstrom^2'), symmetry=1, barrier=(6.44954,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.271051,'amu*angstrom^2'), symmetry=1, barrier=(6.45758,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.267077,'amu*angstrom^2'), symmetry=1, barrier=(6.44658,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00491448,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.42864,0.0614139,-4.35494e-05,1.92002e-08,-4.08151e-12,55888,28.7534], Tmin=(100,'K'), Tmax=(1005.08,'K')), NASAPolynomial(coeffs=[5.31668,0.0459404,-2.04564e-05,3.88271e-09,-2.71504e-13,55106.5,9.97609], Tmin=(1005.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(463.944,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + radical(RCCJC) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C=C1[CH]CC1C(26905)',
    structure = SMILES('[CH2]C=C1[CH]CC1C'),
    E0 = (325.188,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[10.1944,-0.014633,0.000145768,-1.38902e-07,3.23363e-11,38781.5,-16.7808], Tmin=(100,'K'), Tmax=(1678.77,'K')), NASAPolynomial(coeffs=[68.9847,0.039764,-7.6603e-05,1.84098e-08,-1.3665e-12,-8361.93,-412.487], Tmin=(1678.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(325.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + ring(methylenecyclobutane) + radical(Allyl_P) + radical(Allyl_S)"""),
)

species(
    label = 'C[CH]CC1[C]=CC1(26859)',
    structure = SMILES('C[CH]CC1[C]=CC1'),
    E0 = (512.087,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.44314,0.0451881,8.74585e-06,-3.52796e-08,1.45135e-11,61691.4,27.484], Tmin=(100,'K'), Tmax=(1038,'K')), NASAPolynomial(coeffs=[10.2242,0.0362473,-1.43132e-05,2.63849e-09,-1.84588e-13,58527.2,-21.6679], Tmin=(1038,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(512.087,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(cyclobutene-vinyl) + radical(RCCJC)"""),
)

species(
    label = 'CC=C=CC=CC(26906)',
    structure = SMILES('CC=C=CC=CC'),
    E0 = (162.449,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.616301,0.0651578,-3.93686e-05,8.05911e-09,7.36269e-13,19667.6,24.6176], Tmin=(100,'K'), Tmax=(1142.7,'K')), NASAPolynomial(coeffs=[13.8172,0.0318311,-1.25325e-05,2.26885e-09,-1.55481e-13,15809.6,-44.5105], Tmin=(1142.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(162.449,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds)"""),
)

species(
    label = 'C=CCC=C=CC(26907)',
    structure = SMILES('C=CCC=C=CC'),
    E0 = (193.303,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.841326,0.06035,-3.06348e-05,2.74904e-09,1.70164e-12,23370.2,26.8375], Tmin=(100,'K'), Tmax=(1195.85,'K')), NASAPolynomial(coeffs=[12.7577,0.0336593,-1.36734e-05,2.50172e-09,-1.71725e-13,19578.6,-36.7204], Tmin=(1195.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(193.303,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

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

species(
    label = 'C#C[CH]C[CH]C(26790)',
    structure = SMILES('C#C[CH]C[CH]C'),
    E0 = (442.678,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,750,770,3400,2100,2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3050,390,425,1340,1360,335,370,219.086,219.151],'cm^-1')),
        HinderedRotor(inertia=(0.0149328,'amu*angstrom^2'), symmetry=1, barrier=(71.8306,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.10909,'amu*angstrom^2'), symmetry=1, barrier=(71.8307,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0942478,'amu*angstrom^2'), symmetry=1, barrier=(3.21144,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0149328,'amu*angstrom^2'), symmetry=1, barrier=(71.8306,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.77569,0.0510672,-3.46938e-05,5.46068e-09,5.49335e-12,53320.1,22.9953], Tmin=(100,'K'), Tmax=(685.545,'K')), NASAPolynomial(coeffs=[6.61868,0.0316859,-1.17087e-05,1.99559e-09,-1.30669e-13,52447.5,-0.0622367], Tmin=(685.545,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(442.678,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(RCCJC) + radical(Sec_Propargyl)"""),
)

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

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

transitionState(
    label = 'TS1',
    E0 = (404.912,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (421.229,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (528.545,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (553.82,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (600.751,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (663.775,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (470.027,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (568.797,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (507.066,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (567.591,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (640.218,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (619.375,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (554.004,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (597.99,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (675.338,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (571.306,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (582.732,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (580.121,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (736.449,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (542.561,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (431.271,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (504.602,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (444.137,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (413.28,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (567.511,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (412.819,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (718.839,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (469.616,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (612.643,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (643.031,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (480.721,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (527.122,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (530.013,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (523.393,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (439.43,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (429.885,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (824.241,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=C[C]=CC[CH]C(26546)'],
    products = ['C3H6(72)', 'CH2CHCCH(26391)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['C=C[C]=CC[CH]C(26546)'],
    products = ['[CH2]C1[C]=CCC1C(26831)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(187000,'s^-1'), n=1.48, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [R6;doublebond_intra_2H_pri;radadd_intra_csHNd]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C=C[C]=CC=CC(26885)'],
    products = ['C=C[C]=CC[CH]C(26546)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(105.863,'m^3/(mol*s)'), n=1.66278, Ea=(8.08939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-OneDeH_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C=C[C]=CCC=C(26886)'],
    products = ['C=C[C]=CC[CH]C(26546)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(3.36e+08,'cm^3/(mol*s)'), n=1.56, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 9 used for Cds-HH_Cds-CsH;HJ
Exact match found for rate rule [Cds-HH_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', 'C=CC#CC[CH]C(26887)'],
    products = ['C=C[C]=CC[CH]C(26546)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(7.66e+08,'cm^3/(mol*s)'), n=1.64, Ea=(12.2591,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2703 used for Ct-Cs_Ct-Cd;HJ
Exact match found for rate rule [Ct-Cs_Ct-Cd;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['H(3)', 'C=C=C=CC[CH]C(26888)'],
    products = ['C=C[C]=CC[CH]C(26546)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(6.23e+08,'cm^3/(mol*s)'), n=1.429, Ea=(16.6816,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 193 used for Ca_Ca;HJ
Exact match found for rate rule [Ca_Ca;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C3H6(72)', '[CH]=[C]C=C(4699)'],
    products = ['C=C[C]=CC[CH]C(26546)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.00620445,'m^3/(mol*s)'), n=2.46568, Ea=(12.4666,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-Cs\H3/H;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C3H6(T)(143)', 'CH2CHCCH(26391)'],
    products = ['C=C[C]=CC[CH]C(26546)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(0.0117197,'m^3/(mol*s)'), n=2.33233, Ea=(9.74423,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct-H_Ct-Cd;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=C[C]=C[CH]CC(26762)'],
    products = ['C=C[C]=CC[CH]C(26546)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(6.9e+10,'s^-1'), n=0.75, Ea=(190.79,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 159 used for R2H_S;C_rad_out_H/Cd;Cs_H_out_H/NonDeC
Exact match found for rate rule [R2H_S;C_rad_out_H/Cd;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]CCC=[C]C=C(26889)'],
    products = ['C=C[C]=CC[CH]C(26546)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(718000,'s^-1'), n=2.05, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""From training reaction 147 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C=CC=[C]C[CH]C(26890)'],
    products = ['C=C[C]=CC[CH]C(26546)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.75e+11,'s^-1'), n=0.633, Ea=(196.46,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_D;Cd_rad_out_Cs;Cd_H_out_singleDe]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C=C=C[CH]C[CH]C(26880)'],
    products = ['C=C[C]=CC[CH]C(26546)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.806e+09,'s^-1'), n=1.172, Ea=(214.463,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C=C[C]=[C]CCC(26891)'],
    products = ['C=C[C]=CC[CH]C(26546)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(3.32e+09,'s^-1'), n=0.99, Ea=(141.419,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;Cd_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C=C[C]=CC[CH]C(26546)'],
    products = ['C=CC=C[CH][CH]C(26892)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(2.56742e+09,'s^-1'), n=1.0541, Ea=(193.078,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using an average for rate rule [R3H_DS;Cd_rad_out_singleDe_Cd;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]=CC=CC[CH]C(26893)'],
    products = ['C=C[C]=CC[CH]C(26546)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(191.5,'s^-1'), n=3.05, Ea=(222.325,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_DS;Cd_rad_out_singleH;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2][CH]CC=CC=C(26894)'],
    products = ['C=C[C]=CC[CH]C(26546)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(219000,'s^-1'), n=1.7613, Ea=(160.143,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_2H;Cd_H_out_single] for rate rule [R5HJ_1;C_rad_out_2H;Cd_H_out_singleDe]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C=C[C]=CC[CH]C(26546)'],
    products = ['C=[C][C]=CCCC(26895)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(3.37e+07,'s^-1'), n=1.41, Ea=(177.82,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnH;C_rad_out_H/NonDeC;Cd_H_out_doubleC] for rate rule [R5HJ_3;C_rad_out_H/NonDeC;Cd_H_out_doubleC]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH]=C[C]=CCCC(26896)'],
    products = ['C=C[C]=CC[CH]C(26546)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] for rate rule [R6HJ_2;Cd_rad_out_singleH;Cs_H_out_H/NonDeC]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C3H6(T)(143)', '[CH]=[C]C=C(4699)'],
    products = ['C=C[C]=CC[CH]C(26546)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(7.46075e+06,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['C=C[C]=CC[CH]C(26546)'],
    products = ['C[CH]CC=C1[CH]C1(26897)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(5.605e+12,'s^-1'), n=0.275, Ea=(137.649,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 133 used for R3_D;doublebond_intra_pri_2H;radadd_intra_cddouble
Exact match found for rate rule [R3_D;doublebond_intra_pri_2H;radadd_intra_cddouble]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction21',
    reactants = ['C=C[C]=CC[CH]C(26546)'],
    products = ['CC1C[CH][C]=CC1(26810)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(487000,'s^-1'), n=1.17, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [R6_linear;doublebond_intra_pri_2H;radadd_intra_csHCs]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C=C[C]=CC[CH]C(26546)'],
    products = ['C=CC=CC=CC(26898)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(6.94203e+09,'s^-1'), n=0.37, Ea=(99.6901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad_De;XH_Rrad_NDe] + [R3radExo;Y_rad;XH_Rrad_NDe] for rate rule [R3radExo;Y_rad_De;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction23',
    reactants = ['C=C[C]=CC[CH]C(26546)'],
    products = ['C=CC=CCC=C(26899)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(5.55988e+09,'s^-1'), n=0.137, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad_De;XH_Rrad] for rate rule [R5radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C=C[C]=CC[CH]C(26546)'],
    products = ['C=C=C=CCCC(26900)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(3.21e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2]C(C)C=[C]C=C(26550)'],
    products = ['C=C[C]=CC[CH]C(26546)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction26',
    reactants = ['C=C[C]=CC[CH]C(26546)'],
    products = ['C=CC1=CCC1C(26787)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=-0.1525, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_1H;Ypri_rad_out] + [R4;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSD;C_rad_out_H/NonDeC;CdsinglepriDe_rad_out]
Euclidian distance = 3.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction27',
    reactants = ['CHCH3(T)(95)', '[CH2]C=[C]C=C(26613)'],
    products = ['C=C[C]=CC[CH]C(26546)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(2.13464e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cd;Birad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction28',
    reactants = ['C=C[C]=CC[CH]C(26546)'],
    products = ['[CH2]C=[C]C1CC1C(26764)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(6.73316e+11,'s^-1'), n=0.231216, Ea=(64.7047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_D;doublebond_intra;radadd_intra_csHNd]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction29',
    reactants = ['C=C[C]=CC[CH]C(26546)'],
    products = ['C[C]=C=CC[CH]C(26901)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(1.63e+08,'s^-1'), n=1.73, Ea=(207.731,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 123 used for R2H_S;C_rad_out_2H;Cd_H_out_doubleC
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction30',
    reactants = ['C=C[C]=CC[CH]C(26546)'],
    products = ['C[CH]C[C]=C=CC(26902)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(0.0029655,'s^-1'), n=4.271, Ea=(238.12,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SMM;C_rad_out_2H;Cd_H_out_single] for rate rule [R4H_SMM;C_rad_out_2H;Cd_H_out_singleNd]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction31',
    reactants = ['C=C[C]=CC[CH]C(26546)'],
    products = ['C[CH][CH]C=C=CC(26903)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(4.42353e+06,'s^-1'), n=1.41298, Ea=(75.8094,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;C_rad_out_2H;XH_out] for rate rule [R5H_SMMS;C_rad_out_2H;XH_out]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction32',
    reactants = ['[CH2][CH]CC=C=CC(26904)'],
    products = ['C=C[C]=CC[CH]C(26546)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(64.2,'s^-1'), n=2.1, Ea=(63.1784,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7Hall;C_rad_out_2H;Cs_H_out_2H] for rate rule [R7HJ_1;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction33',
    reactants = ['C=C[C]=CC[CH]C(26546)'],
    products = ['[CH2]C=C1[CH]CC1C(26905)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(5.25757e+07,'s^-1'), n=1.165, Ea=(125.102,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_Cs_HH_D;doublebond_intra;radadd_intra_csHCs]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction34',
    reactants = ['C=C[C]=CC[CH]C(26546)'],
    products = ['C[CH]CC1[C]=CC1(26859)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(1.53664e+10,'s^-1'), n=0.43543, Ea=(118.482,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;doublebond_intra_CdCdd;radadd_intra_cs2H] + [R4;doublebond_intra;radadd_intra_cs2H] for rate rule [R4;doublebond_intra_CdCdd;radadd_intra_cs2H]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction35',
    reactants = ['C=C[C]=CC[CH]C(26546)'],
    products = ['CC=C=CC=CC(26906)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_NDe] for rate rule [R5radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction36',
    reactants = ['C=C[C]=CC[CH]C(26546)'],
    products = ['C=CCC=C=CC(26907)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(6.37831e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction37',
    reactants = ['CH2(19)', 'C#C[CH]C[CH]C(26790)'],
    products = ['C=C[C]=CC[CH]C(26546)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_pri_rad;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '4516',
    isomers = [
        'C=C[C]=CC[CH]C(26546)',
    ],
    reactants = [
        ('C3H6(72)', 'CH2CHCCH(26391)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4516',
    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,
)

