species(
    label = 'C#C[CH]CC1[CH]CC1(27586)',
    structure = SMILES('C#C[CH]CC1[CH]CC1'),
    E0 = (537.645,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2175,525,3025,407.5,1350,352.5,750,770,3400,2100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.955874,0.0537302,7.63044e-06,-4.53788e-08,2.08869e-11,64785.2,29.2975], Tmin=(100,'K'), Tmax=(966.75,'K')), NASAPolynomial(coeffs=[13.1312,0.0349545,-1.22687e-05,2.1554e-09,-1.49063e-13,60954.4,-36.6673], Tmin=(966.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(537.645,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutane) + radical(Sec_Propargyl) + radical(cyclobutane)"""),
)

species(
    label = 'C1=CCC1(2460)',
    structure = SMILES('C1=CCC1'),
    E0 = (144.468,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,204.189,1057.03,1057.56,1057.77,1058.14,1058.14,1058.17,1058.23,1058.24,1058.29,1058.3,3484.72],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3170.39,'J/mol'), sigma=(5.50295,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=495.21 K, Pc=43.17 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.39621,-0.00343725,9.09465e-05,-1.13275e-07,4.24111e-11,17412.4,10.7744], Tmin=(100,'K'), Tmax=(950.238,'K')), NASAPolynomial(coeffs=[9.42742,0.0139644,-4.06892e-06,7.75034e-10,-6.20421e-14,14334.3,-28.18], Tmin=(950.238,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(144.468,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene)"""),
)

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 = '[CH]=C1[CH]CC2CCC12(29962)',
    structure = SMILES('[CH]C1=CCC2CCC12'),
    E0 = (456.442,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.38487,0.0359482,7.32415e-05,-1.1107e-07,4.20468e-11,55010.5,22.018], Tmin=(100,'K'), Tmax=(994.883,'K')), NASAPolynomial(coeffs=[13.1469,0.0421114,-1.66429e-05,3.16527e-09,-2.29556e-13,50024.8,-47.9614], Tmin=(994.883,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(456.442,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(AllylJ2_triplet)"""),
)

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[CH]CC1=CCC1(30076)',
    structure = SMILES('C#C[CH]CC1=CCC1'),
    E0 = (475.302,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,2175,525,3025,407.5,1350,352.5,750,770,3400,2100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (105.157,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.828104,0.0553579,4.40703e-06,-4.87311e-08,2.42047e-11,57293,26.9981], Tmin=(100,'K'), Tmax=(937.989,'K')), NASAPolynomial(coeffs=[15.8931,0.0272298,-8.3667e-06,1.39658e-09,-9.63945e-14,52878.1,-53.1865], Tmin=(937.989,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(475.302,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutene) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#CC=CC1[CH]CC1(30077)',
    structure = SMILES('C#CC=CC1[CH]CC1'),
    E0 = (502.519,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,750,770,3400,2100,2995,3025,975,1000,1300,1375,400,500,1630,1680,2175,525,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (105.157,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.1904,0.0427919,3.91941e-05,-7.92877e-08,3.24315e-11,60557.2,27.8516], Tmin=(100,'K'), Tmax=(987.773,'K')), NASAPolynomial(coeffs=[15.7472,0.0299927,-1.14499e-05,2.19137e-09,-1.61333e-13,55430,-53.5939], Tmin=(987.773,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(502.519,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCtH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + ring(Cyclobutane) + radical(cyclobutane)"""),
)

species(
    label = 'C#C[CH]CC1C=CC1(30078)',
    structure = SMILES('C#C[CH]CC1C=CC1'),
    E0 = (481.47,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,2175,525,3025,407.5,1350,352.5,750,770,3400,2100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (105.157,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.929039,0.051582,1.64857e-05,-6.22595e-08,2.92937e-11,58032.7,26.5174], Tmin=(100,'K'), Tmax=(934.221,'K')), NASAPolynomial(coeffs=[16.2728,0.0262666,-7.70397e-06,1.27013e-09,-8.83697e-14,53403.7,-55.8946], Tmin=(934.221,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(481.47,'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-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutene) + radical(Sec_Propargyl)"""),
)

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 = '[CH]1[CH]CC1(20477)',
    structure = SMILES('[CH]1[CH]CC1'),
    E0 = (389.55,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,180,388.387,1395.58,1395.59,1395.59,1395.59,1395.6,1395.6,1395.6,1395.61,1395.61,1802.7],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61381,-0.00133339,6.67733e-05,-7.44496e-08,2.51138e-11,46874.5,15.2546], Tmin=(100,'K'), Tmax=(1012.32,'K')), NASAPolynomial(coeffs=[3.9691,0.0238094,-9.81743e-06,1.89417e-09,-1.37335e-13,45442.3,6.81781], Tmin=(1012.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(389.55,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + ring(Cyclobutane) + radical(cyclobutane) + radical(cyclobutane)"""),
)

species(
    label = 'C#C[CH]C[C]1CCC1(30079)',
    structure = SMILES('C#C[CH]C[C]1CCC1'),
    E0 = (535.229,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.829984,0.0611058,-2.27832e-05,-7.60574e-09,6.03614e-12,64494.7,28.5375], Tmin=(100,'K'), Tmax=(1033.76,'K')), NASAPolynomial(coeffs=[10.8946,0.0387557,-1.44304e-05,2.53511e-09,-1.71364e-13,61527.2,-24.6412], Tmin=(1033.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(535.229,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutane) + radical(Sec_Propargyl) + radical(Tertalkyl)"""),
)

species(
    label = 'C#CC[CH]C1[CH]CC1(29988)',
    structure = SMILES('C#CC[CH]C1[CH]CC1'),
    E0 = (585.977,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2175,525,3025,407.5,1350,352.5,750,770,3400,2100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.07791,0.0524371,2.39788e-06,-3.25046e-08,1.40432e-11,70592.1,31.5806], Tmin=(100,'K'), Tmax=(1041.28,'K')), NASAPolynomial(coeffs=[11.4214,0.0387139,-1.53025e-05,2.81731e-09,-1.96833e-13,67027.9,-25.5099], Tmin=(1041.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(585.977,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutane) + radical(cyclobutane) + radical(Cs_S)"""),
)

species(
    label = 'C#C[CH]CC1C[CH]C1(30080)',
    structure = SMILES('C#C[CH]CC1C[CH]C1'),
    E0 = (537.645,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,750,770,3400,2100,2175,525,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,3025,407.5,1350,352.5,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.955874,0.0537302,7.63044e-06,-4.53788e-08,2.08869e-11,64785.2,29.2975], Tmin=(100,'K'), Tmax=(966.75,'K')), NASAPolynomial(coeffs=[13.1312,0.0349545,-1.22687e-05,2.1554e-09,-1.49063e-13,60954.4,-36.6673], Tmin=(966.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(537.645,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutane) + radical(cyclobutane) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#C[CH][CH]C1CCC1(30081)',
    structure = SMILES('[CH]=C=C[CH]C1CCC1'),
    E0 = (497.441,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.04499,0.0452491,4.2912e-05,-8.72168e-08,3.64297e-11,59952.5,27.0848], Tmin=(100,'K'), Tmax=(965.81,'K')), NASAPolynomial(coeffs=[16.1499,0.0312795,-1.08554e-05,1.98706e-09,-1.44264e-13,54768.7,-56.9941], Tmin=(965.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(497.441,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(Cyclobutane) + radical(Allyl_S) + radical(C=C=CJ)"""),
)

species(
    label = 'C#CCC[C]1[CH]CC1(30082)',
    structure = SMILES('C#CCC[C]1[CH]CC1'),
    E0 = (576.857,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,2175,525,750,770,3400,2100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.898506,0.0615404,-3.2853e-05,8.50998e-09,-8.87201e-13,69497.2,31.5254], Tmin=(100,'K'), Tmax=(2138.34,'K')), NASAPolynomial(coeffs=[16.8499,0.031701,-1.1921e-05,1.9839e-09,-1.24203e-13,62675.4,-57.5541], Tmin=(2138.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(576.857,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutane) + radical(cyclobutane) + radical(Tertalkyl)"""),
)

species(
    label = '[C]#CCCC1[CH]CC1(30083)',
    structure = SMILES('[C]#CCCC1[CH]CC1'),
    E0 = (728.578,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2175,525,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.928988,0.0570192,-8.38671e-06,-2.3953e-08,1.20333e-11,87747.5,30.2985], Tmin=(100,'K'), Tmax=(1006.44,'K')), NASAPolynomial(coeffs=[11.5221,0.0378859,-1.4102e-05,2.50775e-09,-1.72002e-13,84451.9,-26.6543], Tmin=(1006.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(728.578,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutane) + radical(cyclobutane) + radical(Acetyl)"""),
)

species(
    label = 'C#CCCC1[CH]C[CH]1(30084)',
    structure = SMILES('C#CCCC1[CH]C[CH]1'),
    E0 = (579.273,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,2175,525,750,770,3400,2100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.04113,0.0543593,-4.82825e-06,-2.39528e-08,1.085e-11,69786.1,31.5043], Tmin=(100,'K'), Tmax=(1059.76,'K')), NASAPolynomial(coeffs=[10.9415,0.039482,-1.56049e-05,2.85272e-09,-1.97718e-13,66424.7,-22.7924], Tmin=(1059.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(579.273,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutane) + radical(cyclobutane) + radical(cyclobutane)"""),
)

species(
    label = 'C#CCCC1[CH][CH]C1(30085)',
    structure = SMILES('C#CCCC1[CH][CH]C1'),
    E0 = (579.273,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,2175,525,750,770,3400,2100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.04113,0.0543593,-4.82825e-06,-2.39528e-08,1.085e-11,69786.1,31.5043], Tmin=(100,'K'), Tmax=(1059.76,'K')), NASAPolynomial(coeffs=[10.9415,0.039482,-1.56049e-05,2.85272e-09,-1.97718e-13,66424.7,-22.7924], Tmin=(1059.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(579.273,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutane) + radical(cyclobutane) + radical(cyclobutane)"""),
)

species(
    label = '[C]#C[CH]CC1CCC1(30086)',
    structure = SMILES('[C]#C[CH]CC1CCC1'),
    E0 = (686.95,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2175,525,3025,407.5,1350,352.5,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.843504,0.0563311,4.60016e-06,-4.65928e-08,2.28486e-11,82746.6,28.0963], Tmin=(100,'K'), Tmax=(935.298,'K')), NASAPolynomial(coeffs=[14.018,0.0328645,-1.04918e-05,1.74756e-09,-1.18247e-13,78844.2,-42.2694], Tmin=(935.298,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(686.95,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutane) + radical(Acetyl) + radical(Sec_Propargyl)"""),
)

species(
    label = '[C]1=CC1CC1[CH]CC1(30087)',
    structure = SMILES('[C]1=CC1CC1[CH]CC1'),
    E0 = (711.153,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.884437,0.0562006,-4.41313e-06,-2.702e-08,1.21874e-11,85654.6,27.922], Tmin=(100,'K'), Tmax=(1067.63,'K')), NASAPolynomial(coeffs=[12.7653,0.0378963,-1.55188e-05,2.9082e-09,-2.04847e-13,81624,-37.169], Tmin=(1067.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(711.153,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutane) + ring(Cyclopropene) + radical(cyclopropenyl-vinyl) + radical(cyclobutane)"""),
)

species(
    label = '[C]1[CH]CC2CCC2C=1(30006)',
    structure = SMILES('[C]1[CH]CC2CCC2C=1'),
    E0 = (463.294,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.85049,0.0269049,7.97015e-05,-1.1124e-07,4.08553e-11,55816.7,18.2747], Tmin=(100,'K'), Tmax=(1004.89,'K')), NASAPolynomial(coeffs=[11.482,0.03984,-1.61429e-05,3.12132e-09,-2.28086e-13,51292.2,-41.1198], Tmin=(1004.89,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(463.294,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_6_ene_1) + radical(cyclohexene-allyl) + radical(Cds_S)"""),
)

species(
    label = 'C#C[CH]CC([CH2])C=C(26568)',
    structure = SMILES('C#C[CH]CC([CH2])C=C'),
    E0 = (525.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,750,770,3400,2100,200,800,1600],'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 = (106.165,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3534.47,'J/mol'), sigma=(6.26728,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=552.08 K, Pc=32.58 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.190021,0.0815974,-7.22381e-05,3.55589e-08,-7.00565e-12,63370.5,33.7853], Tmin=(100,'K'), Tmax=(1298.25,'K')), NASAPolynomial(coeffs=[15.6646,0.0298069,-9.00093e-06,1.34069e-09,-8.03084e-14,59501.7,-45.8878], Tmin=(1298.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(525.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#C[CH]CC=CC[CH2](30088)',
    structure = SMILES('C#C[CH]CC=CC[CH2]'),
    E0 = (522.589,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2995,3025,975,1000,1300,1375,400,500,1630,1680,2175,525,750,770,3400,2100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1600],'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 = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.118676,0.077687,-6.40492e-05,2.92604e-08,-5.46714e-12,62999.1,33.1589], Tmin=(100,'K'), Tmax=(1278.14,'K')), NASAPolynomial(coeffs=[14.3699,0.033087,-1.17075e-05,1.95938e-09,-1.27159e-13,59356,-39.0925], Tmin=(1278.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(522.589,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(RCCJ) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#CCCC1=CCC1(30089)',
    structure = SMILES('C#CCCC1=CCC1'),
    E0 = (329.092,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.776039,0.0551444,1.0748e-05,-5.37779e-08,2.48977e-11,39710.9,27.3464], Tmin=(100,'K'), Tmax=(964.569,'K')), NASAPolynomial(coeffs=[15.8232,0.0308084,-1.05999e-05,1.88809e-09,-1.33551e-13,35037.4,-53.8836], Tmin=(964.569,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(329.092,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutene)"""),
)

species(
    label = 'C#CC=CC1CCC1(30090)',
    structure = SMILES('C#CC=CC1CCC1'),
    E0 = (314.681,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.0257,0.0422159,5.73628e-05,-1.05452e-07,4.32853e-11,37975.3,26.0946], Tmin=(100,'K'), Tmax=(969.412,'K')), NASAPolynomial(coeffs=[18.2903,0.0283513,-9.95848e-06,1.89571e-09,-1.42499e-13,31932.2,-70.5651], Tmin=(969.412,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(314.681,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCtH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + ring(Cyclobutane)"""),
)

species(
    label = 'C#CCCC1C=CC1(30091)',
    structure = SMILES('C#CCCC1C=CC1'),
    E0 = (335.26,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.879738,0.0513386,2.29155e-05,-6.73917e-08,3.00065e-11,40450.5,26.8556], Tmin=(100,'K'), Tmax=(957.702,'K')), NASAPolynomial(coeffs=[16.1768,0.029889,-9.96213e-06,1.76751e-09,-1.2601e-13,35574.1,-56.4441], Tmin=(957.702,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(335.26,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutene)"""),
)

species(
    label = 'C#C[CH]C[CH]C1CC1(30092)',
    structure = SMILES('C#C[CH]C[CH]C1CC1'),
    E0 = (548.768,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,2175,525,3000,3050,390,425,1340,1360,335,370,750,770,3400,2100,2750,2850,1437.5,1250,1305,750,350,180,1010.14,1010.14,1010.14,1010.14,1010.14,1010.14,1010.14,1010.14,1010.14,1010.14,1010.14,2279.66],'cm^-1')),
        HinderedRotor(inertia=(0.0707003,'amu*angstrom^2'), symmetry=1, barrier=(1.62554,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0707003,'amu*angstrom^2'), symmetry=1, barrier=(1.62554,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0707003,'amu*angstrom^2'), symmetry=1, barrier=(1.62554,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0707003,'amu*angstrom^2'), symmetry=1, barrier=(1.62554,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.689932,0.0609987,-1.19781e-05,-2.74757e-08,1.52443e-11,66131.3,30.4468], Tmin=(100,'K'), Tmax=(964.176,'K')), NASAPolynomial(coeffs=[14.1661,0.0328535,-1.13823e-05,1.97588e-09,-1.35451e-13,62242.2,-40.7681], Tmin=(964.176,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(548.768,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclopropane) + radical(Cs_S) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#CC([CH2])C1[CH]CC1(27313)',
    structure = SMILES('C#CC([CH2])C1[CH]CC1'),
    E0 = (587.392,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,750,770,3400,2100,2175,525,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,180,1068.26,1068.26,1068.26,1068.26,1068.26,1068.26,1068.26,1068.26,1068.26,1068.26,1068.26,1068.26,1068.26,2243.26],'cm^-1')),
        HinderedRotor(inertia=(0.0841102,'amu*angstrom^2'), symmetry=1, barrier=(1.93386,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0841102,'amu*angstrom^2'), symmetry=1, barrier=(1.93386,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0841102,'amu*angstrom^2'), symmetry=1, barrier=(1.93386,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3759.77,'J/mol'), sigma=(6.66993,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=587.27 K, Pc=28.75 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.994484,0.0519553,1.41897e-05,-5.39304e-08,2.44931e-11,70767.9,30.8228], Tmin=(100,'K'), Tmax=(953.751,'K')), NASAPolynomial(coeffs=[13.6442,0.0335329,-1.13007e-05,1.95729e-09,-1.35336e-13,66779.9,-37.8628], Tmin=(953.751,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(587.392,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CtCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutane) + radical(cyclobutane) + radical(Isobutyl)"""),
)

species(
    label = 'C#C[CH]CC1CC1[CH2](27573)',
    structure = SMILES('C#C[CH]CC1CC1[CH2]'),
    E0 = (550.267,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2883.33,3016.67,3150,900,966.667,1033.33,1100,2175,525,750,770,3400,2100,3025,407.5,1350,352.5,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,180,1041.57,1041.57,1041.57,1041.57,1041.57,1041.57,1041.57,1041.57,1041.57,1041.57,1041.57,2269.3],'cm^-1')),
        HinderedRotor(inertia=(0.0907763,'amu*angstrom^2'), symmetry=1, barrier=(2.08713,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0907763,'amu*angstrom^2'), symmetry=1, barrier=(2.08713,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0907763,'amu*angstrom^2'), symmetry=1, barrier=(2.08713,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0907763,'amu*angstrom^2'), symmetry=1, barrier=(2.08713,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.604087,0.0604483,5.77225e-07,-5.07869e-08,2.69588e-11,66317.3,29.0102], Tmin=(100,'K'), Tmax=(907.227,'K')), NASAPolynomial(coeffs=[16.8419,0.0269331,-6.96657e-06,1.02027e-09,-6.61605e-14,61804,-56.383], Tmin=(907.227,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(550.267,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclopropane) + radical(Sec_Propargyl) + radical(Isobutyl)"""),
)

species(
    label = 'C#CC1CC2CCC12(29725)',
    structure = SMILES('C#CC1CC2CCC12'),
    E0 = (364.548,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.45514,0.0352361,6.53005e-05,-1.05791e-07,4.18549e-11,43955.2,20.8786], Tmin=(100,'K'), Tmax=(969.131,'K')), NASAPolynomial(coeffs=[14.3423,0.0335866,-1.19209e-05,2.20675e-09,-1.6076e-13,39037,-53.378], Tmin=(969.131,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(364.548,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CtCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Ct-CtCs) + group(Ct-CtH) + polycyclic(s2_4_4_ane)"""),
)

species(
    label = 'C3H2(81)',
    structure = SMILES('[CH]C#C'),
    E0 = (530.398,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,750,770,3400,2100,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.621997,'amu*angstrom^2'), symmetry=1, barrier=(14.3009,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (38.048,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.6874,0.0353211,-7.31245e-05,7.03801e-08,-2.45313e-11,63833.3,8.93418], Tmin=(100,'K'), Tmax=(908.454,'K')), NASAPolynomial(coeffs=[4.78002,0.0100611,-4.92178e-06,8.868e-10,-5.66859e-14,64115.2,2.68365], Tmin=(908.454,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(530.398,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""HCCCH(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C1[CH]CC1(22328)',
    structure = SMILES('[CH2]C1[CH]CC1'),
    E0 = (373.972,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.117,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.78371,0.0126511,6.63889e-05,-8.92647e-08,3.36448e-11,45035,19.6309], Tmin=(100,'K'), Tmax=(959.51,'K')), NASAPolynomial(coeffs=[8.39756,0.0249186,-8.55242e-06,1.54894e-09,-1.11543e-13,42315.6,-15.7772], Tmin=(959.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(373.972,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(303.478,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclobutane) + radical(cyclobutane) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=[C]C1CC2CCC12(30093)',
    structure = SMILES('[CH]=[C]C1CC2CCC12'),
    E0 = (684.536,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.32583,0.0401042,4.75719e-05,-8.37207e-08,3.26665e-11,82443.4,24.4134], Tmin=(100,'K'), Tmax=(1002.64,'K')), NASAPolynomial(coeffs=[13.8334,0.0358067,-1.42198e-05,2.72608e-09,-1.98591e-13,77643.2,-47.3915], Tmin=(1002.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(684.536,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + polycyclic(s2_4_4_ane) + radical(Cds_S) + radical(Cds_P)"""),
)

species(
    label = 'C=C=[C]CC1[CH]CC1(30094)',
    structure = SMILES('[CH2]C#CCC1[CH]CC1'),
    E0 = (529.441,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.2562,0.0455344,2.6432e-05,-6.0118e-08,2.44912e-11,63788.9,30.6153], Tmin=(100,'K'), Tmax=(995.808,'K')), NASAPolynomial(coeffs=[12.1224,0.0371638,-1.40979e-05,2.59064e-09,-1.83146e-13,59875.6,-30.5447], Tmin=(995.808,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(529.441,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtCs) + ring(Cyclobutane) + radical(cyclobutane) + radical(Propargyl)"""),
)

species(
    label = '[CH]=C=[C]CC1CCC1(30095)',
    structure = SMILES('[CH]=C=[C]CC1CCC1'),
    E0 = (594.17,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,1685,370,540,610,2055,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.801912,0.0552132,8.68693e-06,-4.88424e-08,2.22321e-11,71590.8,29.5376], Tmin=(100,'K'), Tmax=(982.437,'K')), NASAPolynomial(coeffs=[14.9707,0.0331756,-1.2098e-05,2.19891e-09,-1.55661e-13,67086.3,-47.3238], Tmin=(982.437,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(594.17,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(Cyclobutane) + radical(C=C=CJ) + radical(Cds_S)"""),
)

species(
    label = 'C=[C]C=CC1[CH]CC1(29997)',
    structure = SMILES('C=[C]C=CC1[CH]CC1'),
    E0 = (524.729,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1685,370,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.961003,0.0498169,2.51988e-05,-6.63381e-08,2.84805e-11,63234.9,29.3765], Tmin=(100,'K'), Tmax=(975.236,'K')), NASAPolynomial(coeffs=[15.1396,0.0327602,-1.17789e-05,2.15137e-09,-1.53868e-13,58515,-48.6917], Tmin=(975.236,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(524.729,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclobutane) + radical(cyclobutane) + radical(C=CJC=C)"""),
)

species(
    label = 'C=C=CC[C]1[CH]CC1(30096)',
    structure = SMILES('C=C=CC[C]1[CH]CC1'),
    E0 = (575.113,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,2950,3100,1380,975,1025,1650,540,610,2055,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.03967,0.057563,-2.13719e-05,-1.79562e-09,1.93986e-12,69282.7,31.7889], Tmin=(100,'K'), Tmax=(1387.91,'K')), NASAPolynomial(coeffs=[11.9043,0.0398244,-1.68708e-05,3.08901e-09,-2.09299e-13,64959.5,-28.898], Tmin=(1387.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(575.113,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(Cyclobutane) + radical(cyclobutane) + radical(Tertalkyl)"""),
)

species(
    label = 'C=C=CCC1[CH]C[CH]1(30097)',
    structure = SMILES('C=C=CCC1[CH]C[CH]1'),
    E0 = (577.529,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,2950,3100,1380,975,1025,1650,540,610,2055,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.13816,0.0508112,5.48892e-06,-3.30822e-08,1.3262e-11,69573.9,31.9335], Tmin=(100,'K'), Tmax=(1091.02,'K')), NASAPolynomial(coeffs=[11.3443,0.0402636,-1.69538e-05,3.20631e-09,-2.26211e-13,65747.6,-25.5234], Tmin=(1091.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(577.529,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(Cyclobutane) + radical(cyclobutane) + radical(cyclobutane)"""),
)

species(
    label = 'C=C=CCC1[CH][CH]C1(30098)',
    structure = SMILES('C=C=CCC1[CH][CH]C1'),
    E0 = (577.529,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,2950,3100,1380,975,1025,1650,540,610,2055,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.13816,0.0508112,5.48892e-06,-3.30822e-08,1.3262e-11,69573.9,31.9335], Tmin=(100,'K'), Tmax=(1091.02,'K')), NASAPolynomial(coeffs=[11.3443,0.0402636,-1.69538e-05,3.20631e-09,-2.26211e-13,65747.6,-25.5234], Tmin=(1091.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(577.529,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(Cyclobutane) + radical(cyclobutane) + radical(cyclobutane)"""),
)

species(
    label = 'C=C=CCC1=CCC1(30099)',
    structure = SMILES('C=C=CCC1=CCC1'),
    E0 = (328.617,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.854363,0.0517607,2.03271e-05,-6.16198e-08,2.65703e-11,39652.2,27.8661], Tmin=(100,'K'), Tmax=(991.33,'K')), NASAPolynomial(coeffs=[16.0773,0.0317374,-1.20198e-05,2.26164e-09,-1.63957e-13,34599.7,-55.7037], Tmin=(991.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(328.617,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(Cyclobutene)"""),
)

species(
    label = 'C=C=CCC1C=CC1(30100)',
    structure = SMILES('C=C=CCC1C=CC1'),
    E0 = (333.516,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.959234,0.0480597,3.19771e-05,-7.43989e-08,3.12804e-11,40238.9,27.3438], Tmin=(100,'K'), Tmax=(983.106,'K')), NASAPolynomial(coeffs=[16.3054,0.0311028,-1.15465e-05,2.17438e-09,-1.58779e-13,35023.6,-57.6095], Tmin=(983.106,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(333.516,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(Cyclobutene)"""),
)

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 = (537.645,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (622.09,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (696.174,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (717.073,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (698.995,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (612.45,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (666.634,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (692.035,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (711.079,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (696.637,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (695.379,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (701.401,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (875.855,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (620.904,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (639.813,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (748.175,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (841.134,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (763.581,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (564.004,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (649.828,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (645.598,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (637.335,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (601.045,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (576.87,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (708.703,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (747.327,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (710.202,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (545.929,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (904.37,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (684.536,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (669.779,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (669.064,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (581.953,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (686.919,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (742.022,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (710.198,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (572.163,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (562.618,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C#C[CH]CC1[CH]CC1(27586)'],
    products = ['C1=CCC1(2460)', '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[CH]CC1[CH]CC1(27586)'],
    products = ['[CH]=C1[CH]CC2CCC12(29962)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(3.98513e+09,'s^-1'), n=0.768, Ea=(84.4457,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;triplebond_intra_H;radadd_intra_cs] for rate rule [R6;triplebond_intra_H;radadd_intra_csHNd]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C#C[CH]CC1=CCC1(30076)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(7.72e+07,'cm^3/(mol*s)'), n=1.64, Ea=(9.07928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2568 used for Cds-CsCs_Cds-CsH;HJ
Exact match found for rate rule [Cds-CsCs_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C#CC=CC1[CH]CC1(30077)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.31e+08,'cm^3/(mol*s)'), n=1.64, Ea=(2.76144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2560 used for Cds-CsH_Cds-CtH;HJ
Exact match found for rate rule [Cds-CsH_Cds-CtH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', 'C#C[CH]CC1C=CC1(30078)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.46e+08,'cm^3/(mol*s)'), n=1.64, Ea=(5.73208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2555 used for Cds-CsH_Cds-CsH;HJ
Exact match found for rate rule [Cds-CsH_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C1=CCC1(2460)', '[CH]=[C]C=C(4699)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.00858789,'m^3/(mol*s)'), n=2.41179, Ea=(16.3987,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CsH_Cds-CsH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH]1[CH]CC1(20477)', 'CH2CHCCH(26391)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.0264797,'m^3/(mol*s)'), n=2.333, Ea=(2.89605,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-CtH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C#C[CH]CC1[CH]CC1(27586)'],
    products = ['C#C[CH]C[C]1CCC1(30079)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(7.25e+10,'s^-1'), n=0.6, Ea=(154.39,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2] for rate rule [R2H_S_cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C#CC[CH]C1[CH]CC1(29988)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.682e+10,'s^-1'), n=0.35, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C#C[CH]CC1C[CH]C1(30080)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.352e+10,'s^-1'), n=0.88, Ea=(158.992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] for rate rule [R2H_S_cy4;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs/Cs)]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C#C[CH]CC1[CH]CC1(27586)'],
    products = ['C#C[CH][CH]C1CCC1(30081)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(2.5088e+06,'s^-1'), n=1.86276, Ea=(157.734,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_H/NonDeC;XH_out] for rate rule [R3H_SS_12cy4;C_rad_out_H/NonDeC;XH_out]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C#CCC[C]1[CH]CC1(30082)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.29711e+07,'s^-1'), n=1.52333, Ea=(124.544,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;Y_rad_out;Cs_H_out_H/OneDe] for rate rule [R3H_SS_Cs;Y_rad_out;Cs_H_out_H/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[C]#CCCC1[CH]CC1(30083)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.47715e+10,'s^-1'), n=0.8, Ea=(147.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_MS;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R3H_TS;Ct_rad_out;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.73205080757
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C#CCCC1[CH]C[CH]1(30084)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.004,'s^-1'), n=3.86, Ea=(41.6308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe] for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C#CCCC1[CH][CH]C1(30085)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(10364.8,'s^-1'), n=1.91833, Ea=(60.5402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_CCC;Y_rad_out;Cs_H_out_H/OneDe] for rate rule [R5H_CCC;Y_rad_out;Cs_H_out_H/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[C]#C[CH]CC1CCC1(30086)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.78689e+07,'s^-1'), n=0.836584, Ea=(61.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R6HJ_2;Ct_rad_out;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.73205080757
Multiplied by reaction path degeneracy 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH]=[C]C=C(4699)', '[CH]1[CH]CC1(20477)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.49215e+07,'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
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction18',
    reactants = ['C#C[CH]CC1[CH]CC1(27586)'],
    products = ['[C]1=CC1CC1[CH]CC1(30087)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R3_T;triplebond_intra_H;radadd_intra_cs] for rate rule [R3_T;triplebond_intra_H;radadd_intra_csHCs]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C#C[CH]CC1[CH]CC1(27586)'],
    products = ['[C]1[CH]CC2CCC2C=1(30006)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(487000,'s^-1'), n=1.17, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_linear;multiplebond_intra;radadd_intra_csHCs] for rate rule [R6_linear;triplebond_intra_H;radadd_intra_csHCs]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C#C[CH]CC([CH2])C=C(26568)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(2.01e+08,'s^-1'), n=1.02, Ea=(124.265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 18 used for R4_Cs_RR_D;doublebond_intra_pri_2H;radadd_intra_cs2H
Exact match found for rate rule [R4_Cs_RR_D;doublebond_intra_pri_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction21',
    reactants = ['C#C[CH]CC=CC[CH2](30088)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1.61e+08,'s^-1'), n=0.96, Ea=(123.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 17 used for R4_Cs_HH_D;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H
Exact match found for rate rule [R4_Cs_HH_D;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C#C[CH]CC1[CH]CC1(27586)'],
    products = ['C#CCCC1=CCC1(30089)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(3.47101e+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
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction23',
    reactants = ['C#C[CH]CC1[CH]CC1(27586)'],
    products = ['C#CC=CC1CCC1(30090)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3radExo;Y_rad_NDe;XH_Rrad] for rate rule [R3radExo;Y_rad_NDe;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C#C[CH]CC1[CH]CC1(27586)'],
    products = ['C#CCCC1C=CC1(30091)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(3.70659e+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 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C#C[CH]C[CH]C1CC1(30092)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.31121e+11,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-CsH;C]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction28',
    reactants = ['C#CC([CH2])C1[CH]CC1(27313)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS26',
    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 = 'reaction27',
    reactants = ['C#C[CH]CC1CC1[CH2](27573)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS27',
    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 = 'reaction28',
    reactants = ['C#C[CH]CC1[CH]CC1(27586)'],
    products = ['C#CC1CC2CCC12(29725)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_H/NonDeC;Cpri_rad_out_H/OneDe]
Euclidian distance = 2.82842712475
family: Birad_recombination"""),
)

reaction(
    label = 'reaction29',
    reactants = ['C3H2(81)', '[CH2]C1[CH]CC1(22328)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS29',
    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/Cs;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 = 'reaction30',
    reactants = ['C#C[CH]CC1[CH]CC1(27586)'],
    products = ['[CH]=[C]C1CC2CCC12(30093)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(4.73e+06,'s^-1'), n=1.31, Ea=(146.891,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra;radadd_intra_csHNd]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 145.1 to 146.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction31',
    reactants = ['C#C[CH]CC1[CH]CC1(27586)'],
    products = ['C=C=[C]CC1[CH]CC1(30094)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(443913,'s^-1'), n=2.07262, Ea=(132.134,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;Cd_rad_out_singleH;Cd_H_out_singleNd] + [R3H;Cd_rad_out;Cd_H_out_singleNd] + [R3H;Cd_rad_out_singleH;XH_out] for rate rule [R3H;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction32',
    reactants = ['[CH]=C=[C]CC1CCC1(30095)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(1.508e+06,'s^-1'), n=1.63, Ea=(74.8936,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;Y_rad_out;Cs_H_out_H/(NonDeC/Cs)] for rate rule [R4H_SSS;Cd_rad_out_double;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction33',
    reactants = ['C#C[CH]CC1[CH]CC1(27586)'],
    products = ['C=[C]C=CC1[CH]CC1(29997)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R4H_MMS;Cd_rad_out_singleH;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction34',
    reactants = ['C=C=CC[C]1[CH]CC1(30096)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(33613.8,'s^-1'), n=2.10442, Ea=(111.806,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5H;Y_rad_out;Cd_H_out_singleH]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction35',
    reactants = ['C=C=CCC1[CH]C[CH]1(30097)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(5.53933e+06,'s^-1'), n=1.99, Ea=(164.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;C_rad_out_H/NonDeC;Cd_H_out_singleH] + [R6H;C_rad_out_H/NonDeC;XH_out] for rate rule [R6H;C_rad_out_H/NonDeC;Cd_H_out_singleH]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction36',
    reactants = ['C=C=CCC1[CH][CH]C1(30098)'],
    products = ['C#C[CH]CC1[CH]CC1(27586)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(1.24948e+06,'s^-1'), n=1.65108, Ea=(132.669,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;Y_rad_out;Cd_H_out_singleH] + [R7H;Y_rad_out;XH_out] for rate rule [R7H;Y_rad_out;Cd_H_out_singleH]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction37',
    reactants = ['C#C[CH]CC1[CH]CC1(27586)'],
    products = ['C=C=CCC1=CCC1(30099)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(3.21e+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
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction38',
    reactants = ['C#C[CH]CC1[CH]CC1(27586)'],
    products = ['C=C=CCC1C=CC1(30100)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(4.25221e+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 2.0
family: Intra_Disproportionation"""),
)

network(
    label = '4744',
    isomers = [
        'C#C[CH]CC1[CH]CC1(27586)',
    ],
    reactants = [
        ('C1=CCC1(2460)', 'CH2CHCCH(26391)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4744',
    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,
)

