species(
    label = 'C#C[CH]CC([CH2])C(26548)',
    structure = SMILES('C#C[CH]CC([CH2])C'),
    E0 = (423.839,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,750,770,3400,2100,324.665,2053.18],'cm^-1')),
        HinderedRotor(inertia=(0.154463,'amu*angstrom^2'), symmetry=1, barrier=(11.5382,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.958063,'amu*angstrom^2'), symmetry=1, barrier=(71.8951,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153789,'amu*angstrom^2'), symmetry=1, barrier=(11.5331,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0240361,'amu*angstrom^2'), symmetry=1, barrier=(71.8831,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.962243,'amu*angstrom^2'), symmetry=1, barrier=(71.8987,'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=[0.29341,0.0731847,-6.35733e-05,3.16275e-08,-6.37178e-12,51116.6,29.2954], Tmin=(100,'K'), Tmax=(1260.02,'K')), NASAPolynomial(coeffs=[13.2768,0.0296889,-9.08001e-06,1.3599e-09,-8.15469e-14,48025.6,-35.6249], Tmin=(1260.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(423.839,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl) + radical(Sec_Propargyl)"""),
)

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 = '[CH]=C1[CH]CC(C)C1(26799)',
    structure = SMILES('[CH]C1=CCC(C)C1'),
    E0 = (320.805,'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=[1.44925,0.0357586,6.483e-05,-1.03766e-07,4.05377e-11,38693.9,22.9578], Tmin=(100,'K'), Tmax=(976.644,'K')), NASAPolynomial(coeffs=[13.577,0.0364384,-1.35467e-05,2.52276e-09,-1.82518e-13,33923.7,-47.5588], Tmin=(976.644,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(320.805,'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)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + ring(Cyclopentene) + 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]CC(=C)C(26800)',
    structure = SMILES('C#C[CH]CC(=C)C'),
    E0 = (336.959,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,750,770,3400,2100,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,289.605,294.077],'cm^-1')),
        HinderedRotor(inertia=(0.002014,'amu*angstrom^2'), symmetry=1, barrier=(0.123768,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.162282,'amu*angstrom^2'), symmetry=1, barrier=(10.0512,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.26658,'amu*angstrom^2'), symmetry=1, barrier=(78.6278,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.33213,'amu*angstrom^2'), symmetry=1, barrier=(78.5841,'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=[0.600227,0.0687479,-5.86574e-05,2.8238e-08,-5.56371e-12,40654.2,25.6804], Tmin=(100,'K'), Tmax=(1217.32,'K')), NASAPolynomial(coeffs=[12.5828,0.0293744,-1.01408e-05,1.66782e-09,-1.07017e-13,37736.9,-34.4848], Tmin=(1217.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(336.959,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#CC=CC([CH2])C(26801)',
    structure = SMILES('C#CC=CC([CH2])C'),
    E0 = (385.366,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,750,770,3400,2100,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,180],'cm^-1')),
        HinderedRotor(inertia=(0.375046,'amu*angstrom^2'), symmetry=1, barrier=(19.0768,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.171759,'amu*angstrom^2'), symmetry=1, barrier=(19.0767,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.171764,'amu*angstrom^2'), symmetry=1, barrier=(19.0768,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.726399,'amu*angstrom^2'), symmetry=1, barrier=(80.6777,'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=[0.826672,0.058723,-1.97039e-05,-1.81865e-08,1.19255e-11,46473,26.778], Tmin=(100,'K'), Tmax=(971.835,'K')), NASAPolynomial(coeffs=[14.8541,0.0264709,-9.25713e-06,1.62939e-09,-1.13078e-13,42543.1,-46.6868], Tmin=(971.835,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(385.366,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCtH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + radical(Isobutyl)"""),
)

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 = 'CH3(17)',
    structure = SMILES('[CH3]'),
    E0 = (136.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([604.263,1333.71,1492.19,2836.77,2836.77,3806.92],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(136.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH3""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C#C[CH]CC=C(26789)',
    structure = SMILES('C#C[CH]CC=C'),
    E0 = (376.014,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,750,770,3400,2100,2750,2850,1437.5,1250,1305,750,350,410.876,410.906],'cm^-1')),
        HinderedRotor(inertia=(0.0812548,'amu*angstrom^2'), symmetry=1, barrier=(9.73456,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.63521,'amu*angstrom^2'), symmetry=1, barrier=(76.1042,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.635141,'amu*angstrom^2'), symmetry=1, barrier=(76.1043,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (79.1198,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.59773,0.0469098,-2.16011e-05,-7.36055e-09,7.51589e-12,45316,21.3454], Tmin=(100,'K'), Tmax=(911.508,'K')), NASAPolynomial(coeffs=[10.894,0.0220604,-6.94892e-06,1.11507e-09,-7.2543e-14,42958.8,-26.2758], Tmin=(911.508,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(376.014,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl)"""),
)

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[CH]C[C](C)C(26802)',
    structure = SMILES('C#C[CH]C[C](C)C'),
    E0 = (404.179,'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=[0.78842,0.073827,-7.99264e-05,5.75868e-08,-1.77235e-11,48724.1,26.1841], Tmin=(100,'K'), Tmax=(857.339,'K')), NASAPolynomial(coeffs=[6.80995,0.0417111,-1.66997e-05,2.95009e-09,-1.95893e-13,47839.4,-1.07743], Tmin=(857.339,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(404.179,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl) + radical(Tertalkyl)"""),
)

species(
    label = 'C#CC[CH]C([CH2])C(26803)',
    structure = SMILES('C#CC[CH]C([CH2])C'),
    E0 = (472.171,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,750,770,3400,2100,425.779,1872.3],'cm^-1')),
        HinderedRotor(inertia=(0.0699532,'amu*angstrom^2'), symmetry=1, barrier=(8.99906,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.556585,'amu*angstrom^2'), symmetry=1, barrier=(71.6027,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0699527,'amu*angstrom^2'), symmetry=1, barrier=(8.99909,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00361764,'amu*angstrom^2'), symmetry=1, barrier=(8.99912,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.556579,'amu*angstrom^2'), symmetry=1, barrier=(71.6027,'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=[0.799809,0.0673901,-5.32152e-05,2.45055e-08,-4.78279e-12,56906.7,30.1977], Tmin=(100,'K'), Tmax=(1199.3,'K')), NASAPolynomial(coeffs=[10.3819,0.0354312,-1.32434e-05,2.28611e-09,-1.51077e-13,54608.3,-17.7721], Tmin=(1199.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(472.171,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Cs_S) + radical(Isobutyl)"""),
)

species(
    label = 'C#C[CH][CH]C(C)C(26804)',
    structure = SMILES('[CH]=C=C[CH]C(C)C'),
    E0 = (363.044,'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=[0.80049,0.0603827,-2.26836e-05,-1.1199e-08,8.18129e-12,43788.1,25.4573], Tmin=(100,'K'), Tmax=(1011.37,'K')), NASAPolynomial(coeffs=[13.13,0.0324273,-1.20832e-05,2.15617e-09,-1.48409e-13,40229.9,-39.426], Tmin=(1011.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(363.044,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(Allyl_S) + radical(C=C=CJ)"""),
)

species(
    label = 'C#CCC[C]([CH2])C(26805)',
    structure = SMILES('C#CCC[C]([CH2])C'),
    E0 = (463.051,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,750,770,3400,2100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,360,370,350,180,1903.61],'cm^-1')),
        HinderedRotor(inertia=(0.150176,'amu*angstrom^2'), symmetry=1, barrier=(3.45285,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149993,'amu*angstrom^2'), symmetry=1, barrier=(3.44862,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150062,'amu*angstrom^2'), symmetry=1, barrier=(3.45022,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150057,'amu*angstrom^2'), symmetry=1, barrier=(3.4501,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.81035,'amu*angstrom^2'), symmetry=1, barrier=(64.6155,'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=[0.755585,0.075286,-8.60342e-05,6.49172e-08,-2.05452e-11,55805.3,28.9379], Tmin=(100,'K'), Tmax=(872.415,'K')), NASAPolynomial(coeffs=[6.53105,0.0419136,-1.68049e-05,2.95952e-09,-1.95634e-13,55059.8,3.36613], Tmin=(872.415,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(463.051,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl) + radical(Tertalkyl)"""),
)

species(
    label = '[C]#CCCC([CH2])C(26806)',
    structure = SMILES('[C]#CCCC([CH2])C'),
    E0 = (614.772,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2175,525,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 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=[0.729193,0.0708878,-5.9429e-05,2.59521e-08,-3.19957e-12,74058.9,28.6452], Tmin=(100,'K'), Tmax=(835.849,'K')), NASAPolynomial(coeffs=[10.1945,0.0351244,-1.23568e-05,2.05308e-09,-1.32746e-13,72143.6,-17.3143], Tmin=(835.849,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(614.772,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Acetyl) + radical(Isobutyl)"""),
)

species(
    label = 'C#CCCC([CH2])[CH2](26807)',
    structure = SMILES('C#CCCC([CH2])[CH2]'),
    E0 = (482.711,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,750,770,3400,2100,2175,525,1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2309.95,2309.95],'cm^-1')),
        HinderedRotor(inertia=(0.118595,'amu*angstrom^2'), symmetry=1, barrier=(10.2996,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.118595,'amu*angstrom^2'), symmetry=1, barrier=(10.2996,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.832205,'amu*angstrom^2'), symmetry=1, barrier=(72.2738,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.832215,'amu*angstrom^2'), symmetry=1, barrier=(72.2737,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.832191,'amu*angstrom^2'), symmetry=1, barrier=(72.2737,'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=[0.685011,0.0695006,-5.10104e-05,1.36675e-08,2.12927e-12,58179.4,29.1493], Tmin=(100,'K'), Tmax=(855.219,'K')), NASAPolynomial(coeffs=[11.7865,0.0319553,-1.03769e-05,1.65103e-09,-1.04664e-13,55754.8,-25.7468], Tmin=(855.219,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(482.711,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = '[C]#C[CH]CC(C)C(26808)',
    structure = SMILES('[C]#C[CH]CC(C)C'),
    E0 = (555.9,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2175,525,3025,407.5,1350,352.5,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    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=[0.535524,0.0722542,-6.39541e-05,3.35598e-08,-7.3033e-12,66987.4,26.6938], Tmin=(100,'K'), Tmax=(1102.45,'K')), NASAPolynomial(coeffs=[11.1478,0.0337499,-1.15651e-05,1.87963e-09,-1.19284e-13,64647.5,-25.5395], Tmin=(1102.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(555.9,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Acetyl) + radical(Sec_Propargyl)"""),
)

species(
    label = '[CH2]C(C)CC1[C]=C1(26809)',
    structure = SMILES('[CH2]C(C)CC1[C]=C1'),
    E0 = (597.347,'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=[0.695142,0.0701372,-5.66139e-05,2.57644e-08,-4.92172e-12,71965.3,26.2183], Tmin=(100,'K'), Tmax=(1225.66,'K')), NASAPolynomial(coeffs=[11.4314,0.035099,-1.37329e-05,2.4404e-09,-1.64278e-13,69333.5,-27.7624], Tmin=(1225.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(597.347,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropene) + radical(cyclopropenyl-vinyl) + radical(Isobutyl)"""),
)

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#CCCC(=C)C(26811)',
    structure = SMILES('C#CCCC(=C)C'),
    E0 = (190.748,'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=[0.558339,0.0683199,-5.10809e-05,2.08211e-08,-3.50109e-12,23071.7,25.998], Tmin=(100,'K'), Tmax=(1396.67,'K')), NASAPolynomial(coeffs=[13.3822,0.0315926,-1.16359e-05,1.99275e-09,-1.30829e-13,19489.6,-40.1537], Tmin=(1396.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(190.748,'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-CtCsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH)"""),
)

species(
    label = 'C#CC=CC(C)C(26812)',
    structure = SMILES('C#CC=CC(C)C'),
    E0 = (180.284,'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=[0.793081,0.0572069,-7.72377e-06,-3.01052e-08,1.53271e-11,21810.4,24.4247], Tmin=(100,'K'), Tmax=(1002.08,'K')), NASAPolynomial(coeffs=[15.2223,0.0295807,-1.12333e-05,2.07591e-09,-1.47563e-13,17413.7,-52.7262], Tmin=(1002.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(180.284,'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-CdsCtH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH)"""),
)

species(
    label = 'CH2(S)(23)',
    structure = SMILES('[CH2]'),
    E0 = (419.862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1369.36,2789.41,2993.36],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(419.862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C#C[CH]CC[CH2](26491)',
    structure = SMILES('C#C[CH]CC[CH2]'),
    E0 = (453.478,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,750,770,3400,2100,2175,525,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,332.282,1376.69],'cm^-1')),
        HinderedRotor(inertia=(0.112036,'amu*angstrom^2'), symmetry=1, barrier=(8.88588,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.11054,'amu*angstrom^2'), symmetry=1, barrier=(8.91537,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.891744,'amu*angstrom^2'), symmetry=1, barrier=(68.6816,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.050726,'amu*angstrom^2'), symmetry=1, barrier=(68.6486,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3214.85,'J/mol'), sigma=(5.80601,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=502.15 K, Pc=37.27 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.16277,0.057401,-4.86725e-05,2.37757e-08,-4.77665e-12,54647.1,24.2164], Tmin=(100,'K'), Tmax=(1194.06,'K')), NASAPolynomial(coeffs=[10.6958,0.0254658,-8.55459e-06,1.37688e-09,-8.69649e-14,52370.5,-23.4656], Tmin=(1194.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(453.478,'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(Sec_Propargyl) + radical(RCCJ)"""),
)

species(
    label = 'C#C[CH]CC[CH]C(26544)',
    structure = SMILES('C#C[CH]CC[CH]C'),
    E0 = (418.897,'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=[0.899755,0.0689916,-6.20286e-05,3.57634e-08,-8.95602e-12,50492.6,28.3593], Tmin=(100,'K'), Tmax=(942.951,'K')), NASAPolynomial(coeffs=[7.84045,0.0395478,-1.51886e-05,2.64589e-09,-1.75308e-13,49183.7,-4.71749], Tmin=(942.951,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(418.897,'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-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(RCCJC) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#C[CH]C[CH]CC(26813)',
    structure = SMILES('C#C[CH]C[CH]CC'),
    E0 = (418.909,'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=[1.33449,0.0637546,-4.11253e-05,-2.00932e-09,1.48215e-11,50474.5,26.6857], Tmin=(100,'K'), Tmax=(609.399,'K')), NASAPolynomial(coeffs=[6.419,0.0421238,-1.67874e-05,2.98716e-09,-2.00632e-13,49636.7,2.885], Tmin=(609.399,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(418.909,'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-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl) + radical(RCCJCC)"""),
)

species(
    label = 'C#CC([CH2])C([CH2])C(26549)',
    structure = SMILES('C#CC([CH2])C([CH2])C'),
    E0 = (473.586,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,750,770,3400,2100,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,2469.27],'cm^-1')),
        HinderedRotor(inertia=(0.00267226,'amu*angstrom^2'), symmetry=1, barrier=(0.122308,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.65943,'amu*angstrom^2'), symmetry=1, barrier=(73.0075,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0931806,'amu*angstrom^2'), symmetry=1, barrier=(4.25782,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.59785,'amu*angstrom^2'), symmetry=1, barrier=(73.0771,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.60663,'amu*angstrom^2'), symmetry=1, barrier=(73.0417,'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=[0.190766,0.0730614,-6.27417e-05,3.0466e-08,-5.91375e-12,57105.5,31.3285], Tmin=(100,'K'), Tmax=(1361.53,'K')), NASAPolynomial(coeffs=[13.9598,0.0279584,-7.92704e-06,1.11707e-09,-6.40539e-14,53787.2,-37.7651], Tmin=(1361.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(473.586,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CtCsCsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = 'C#CC1CC(C)C1(26552)',
    structure = SMILES('C#CC1CC(C)C1'),
    E0 = (218.251,'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=[1.52878,0.0340509,6.18621e-05,-1.04985e-07,4.30534e-11,26357,21.8386], Tmin=(100,'K'), Tmax=(946.778,'K')), NASAPolynomial(coeffs=[15.2212,0.0272943,-8.3792e-06,1.47245e-09,-1.07379e-13,21474.4,-55.5638], Tmin=(946.778,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(218.251,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CtCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutane)"""),
)

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 = '[CH2]C([CH2])C(438)',
    structure = SMILES('[CH2]C([CH2])C'),
    E0 = (258.155,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.0708359,'amu*angstrom^2'), symmetry=1, barrier=(7.18726,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0682528,'amu*angstrom^2'), symmetry=1, barrier=(7.22485,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00369784,'amu*angstrom^2'), symmetry=1, barrier=(7.20327,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.1063,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.26569,0.0333192,-4.86494e-06,-1.80957e-08,1.05991e-11,31115.8,18.1631], Tmin=(100,'K'), Tmax=(878.752,'K')), NASAPolynomial(coeffs=[8.49828,0.0192675,-5.32043e-06,7.92231e-10,-4.96034e-14,29467.6,-14.2456], Tmin=(878.752,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(258.155,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Isobutyl) + radical(Isobutyl)"""),
)

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 = '[CH]=[C]C1CC(C)C1(26814)',
    structure = SMILES('[CH]=[C]C1CC(C)C1'),
    E0 = (538.239,'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=[1.39846,0.0389568,4.38632e-05,-8.23296e-08,3.34962e-11,64845.2,25.3755], Tmin=(100,'K'), Tmax=(976.199,'K')), NASAPolynomial(coeffs=[14.5911,0.0297119,-1.07885e-05,2.01726e-09,-1.47285e-13,60134.3,-48.8899], Tmin=(976.199,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(538.239,'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-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutane) + radical(Cds_P) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C(C)C[C]=C=C(26815)',
    structure = SMILES('[CH2]C#CCC([CH2])C'),
    E0 = (412.288,'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=[0.893766,0.0614525,-3.24327e-05,9.61172e-10,3.98383e-12,49704.7,29.537], Tmin=(100,'K'), Tmax=(978.348,'K')), NASAPolynomial(coeffs=[11.2117,0.0336709,-1.19215e-05,2.03245e-09,-1.352e-13,46996.4,-23.538], Tmin=(978.348,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(412.288,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtCs) + radical(Propargyl) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=C=[C]CC(C)C(26816)',
    structure = SMILES('[CH]=C=[C]CC(C)C'),
    E0 = (459.773,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,1685,370,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,255.426],'cm^-1')),
        HinderedRotor(inertia=(0.213464,'amu*angstrom^2'), symmetry=1, barrier=(9.86343,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.214056,'amu*angstrom^2'), symmetry=1, barrier=(9.86024,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.214136,'amu*angstrom^2'), symmetry=1, barrier=(9.86584,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.538066,'amu*angstrom^2'), symmetry=1, barrier=(24.8224,'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=[0.623372,0.0695556,-5.40134e-05,2.31197e-08,-4.11484e-12,55423.3,27.6736], Tmin=(100,'K'), Tmax=(1315.85,'K')), NASAPolynomial(coeffs=[12.5083,0.0334272,-1.28291e-05,2.25399e-09,-1.50546e-13,52295.6,-32.9264], Tmin=(1315.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(459.773,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(Cds_S) + radical(C=C=CJ)"""),
)

species(
    label = '[CH2]C(C)C=C[C]=C(26751)',
    structure = SMILES('[CH2]C(C)C=C[C]=C'),
    E0 = (407.576,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,301.719,303.233],'cm^-1')),
        HinderedRotor(inertia=(0.338666,'amu*angstrom^2'), symmetry=1, barrier=(21.9993,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.182812,'amu*angstrom^2'), symmetry=1, barrier=(11.9139,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.184336,'amu*angstrom^2'), symmetry=1, barrier=(11.9216,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.13211,'amu*angstrom^2'), symmetry=1, barrier=(73.1247,'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=[0.621371,0.0654421,-3.2522e-05,-6.93131e-09,8.77783e-12,49149.8,28.2179], Tmin=(100,'K'), Tmax=(938.037,'K')), NASAPolynomial(coeffs=[14.2172,0.0292934,-9.62006e-06,1.59779e-09,-1.06331e-13,45638.8,-41.6229], Tmin=(938.037,'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(Isobutyl) + radical(C=CJC=C)"""),
)

species(
    label = '[CH2][C](C)CC=C=C(26817)',
    structure = SMILES('[CH2][C](C)CC=C=C'),
    E0 = (457.96,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,360,370,350,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,180,1324.69],'cm^-1')),
        HinderedRotor(inertia=(0.252804,'amu*angstrom^2'), symmetry=1, barrier=(5.81246,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.252788,'amu*angstrom^2'), symmetry=1, barrier=(5.81209,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.252758,'amu*angstrom^2'), symmetry=1, barrier=(5.8114,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.252776,'amu*angstrom^2'), symmetry=1, barrier=(5.81183,'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=[1.44624,0.0632492,-3.67517e-05,-1.46904e-08,2.58427e-11,55165.1,27.3196], Tmin=(100,'K'), Tmax=(550.959,'K')), NASAPolynomial(coeffs=[5.59366,0.0450305,-1.95267e-05,3.6423e-09,-2.51753e-13,54527.6,8.14502], Tmin=(550.959,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(457.96,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(Isobutyl) + radical(Tertalkyl)"""),
)

species(
    label = '[CH2]C([CH2])CC=C=C(26818)',
    structure = SMILES('[CH2]C([CH2])CC=C=C'),
    E0 = (477.62,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,439.61,2825.58],'cm^-1')),
        HinderedRotor(inertia=(0.0719035,'amu*angstrom^2'), symmetry=1, barrier=(9.47603,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.414636,'amu*angstrom^2'), symmetry=1, barrier=(9.53639,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.79418,'amu*angstrom^2'), symmetry=1, barrier=(78.0071,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.554042,'amu*angstrom^2'), symmetry=1, barrier=(78.0007,'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=[0.457314,0.0699072,-5.51519e-05,2.42938e-08,-4.39448e-12,57578.6,30.7353], Tmin=(100,'K'), Tmax=(1315.9,'K')), NASAPolynomial(coeffs=[13.2963,0.0308801,-1.06648e-05,1.75563e-09,-1.12603e-13,54199.6,-34.7298], Tmin=(1315.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(477.62,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = 'C=C=CCC(=C)C(26819)',
    structure = SMILES('C=C=CCC(=C)C'),
    E0 = (190.273,'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=[0.503006,0.0662028,-4.45819e-05,1.52204e-08,-2.10048e-12,23019.5,27.0192], Tmin=(100,'K'), Tmax=(1687.35,'K')), NASAPolynomial(coeffs=[16.5382,0.0281894,-1.07887e-05,1.86868e-09,-1.22233e-13,17608.2,-58.7302], Tmin=(1687.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(190.273,'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-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

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 = (423.839,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (493.068,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (548.751,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (599.92,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (477.221,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (541.949,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (561.949,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (526.519,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (597.273,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (541.778,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (587.595,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (762.049,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (563.881,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (630.993,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (736.449,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (649.775,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (483.396,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (512.808,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (502.086,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (873.34,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (583.774,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (618.604,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (633.521,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (432.123,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (824.241,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (788.552,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (538.239,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (555.973,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (504.082,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (468.148,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (569.766,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (623.797,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (448.812,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C#C[CH]CC([CH2])C(26548)'],
    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[CH]CC([CH2])C(26548)'],
    products = ['[CH]=C1[CH]CC(C)C1(26799)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.881e+08,'s^-1'), n=1.062, Ea=(69.2285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;triplebond_intra_H;radadd_intra_cs2H] for rate rule [R6;triplebond_intra_H;radadd_intra_cs2H]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C#C[CH]CC(=C)C(26800)'],
    products = ['C#C[CH]CC([CH2])C(26548)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(0.0051739,'m^3/(mol*s)'), n=2.82163, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 102 used for Cds-CsCs_Cds-HH;HJ
Exact match found for rate rule [Cds-CsCs_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from -4.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C#CC=CC([CH2])C(26801)'],
    products = ['C#C[CH]CC([CH2])C(26548)'],
    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 = ['C3H6(72)', '[CH]=[C]C=C(4699)'],
    products = ['C#C[CH]CC([CH2])C(26548)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.00168615,'m^3/(mol*s)'), n=2.52599, Ea=(19.6608,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CsH_Cds-HH;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH3(17)', 'C#C[CH]CC=C(26789)'],
    products = ['C#C[CH]CC([CH2])C(26548)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(10000,'cm^3/(mol*s)'), n=2.41, Ea=(29.7482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 417 used for Cds-CsH_Cds-HH;CsJ-HHH
Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C3H6(T)(143)', 'CH2CHCCH(26391)'],
    products = ['C#C[CH]CC([CH2])C(26548)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.0132398,'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
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C#C[CH]CC([CH2])C(26548)'],
    products = ['C#C[CH]C[C](C)C(26802)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(5.265e-07,'s^-1'), n=5.639, Ea=(102.68,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 38 used for R2H_S;C_rad_out_2H;Cs_H_out_Cs2
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_Cs2]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C#CC[CH]C([CH2])C(26803)'],
    products = ['C#C[CH]CC([CH2])C(26548)'],
    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]CC([CH2])C(26548)'],
    products = ['C#C[CH][CH]C(C)C(26804)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(166690,'s^-1'), n=2.17519, Ea=(117.939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_2H;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C#CCC[C]([CH2])C(26805)'],
    products = ['C#C[CH]CC([CH2])C(26548)'],
    transitionState = 'TS11',
    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 = 'reaction12',
    reactants = ['[C]#CCCC([CH2])C(26806)'],
    products = ['C#C[CH]CC([CH2])C(26548)'],
    transitionState = 'TS12',
    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 = 'reaction13',
    reactants = ['C#CCCC([CH2])[CH2](26807)'],
    products = ['C#C[CH]CC([CH2])C(26548)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(93327.8,'s^-1'), n=1.985, Ea=(81.1696,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_2H;Cs_H_out_H/OneDe] for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_H/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[C]#C[CH]CC(C)C(26808)'],
    products = ['C#C[CH]CC([CH2])C(26548)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(6.63766e+06,'s^-1'), n=1.02765, Ea=(75.0925,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;Y_rad_out;Cs_H_out_2H] for rate rule [R6HJ_2;Ct_rad_out;Cs_H_out_2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 6.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C3H6(T)(143)', '[CH]=[C]C=C(4699)'],
    products = ['C#C[CH]CC([CH2])C(26548)'],
    transitionState = 'TS15',
    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 = 'reaction16',
    reactants = ['C#C[CH]CC([CH2])C(26548)'],
    products = ['[CH2]C(C)CC1[C]=C1(26809)'],
    transitionState = 'TS16',
    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 = 'reaction17',
    reactants = ['C#C[CH]CC([CH2])C(26548)'],
    products = ['CC1C[CH][C]=CC1(26810)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(2.33254e+09,'s^-1'), n=0.487896, Ea=(59.5573,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6_linear;multiplebond_intra;radadd_intra_cs2H] + [R6_linear;triplebond_intra_H;radadd_intra] for rate rule [R6_linear;triplebond_intra_H;radadd_intra_cs2H]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction18',
    reactants = ['C#C[CH]CC([CH2])C(26548)'],
    products = ['C#CCCC(=C)C(26811)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(2.6374e+09,'s^-1'), n=0.37, Ea=(88.9686,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad_De;XH_Rrad] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C#C[CH]CC([CH2])C(26548)'],
    products = ['C#CC=CC(C)C(26812)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(4.00798e+09,'s^-1'), n=0.37, Ea=(78.2471,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad;XH_Rrad_De] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction20',
    reactants = ['CH2(S)(23)', 'C#C[CH]CC[CH2](26491)'],
    products = ['C#C[CH]CC([CH2])C(26548)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(143764,'m^3/(mol*s)'), n=0.444, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction21',
    reactants = ['C#C[CH]CC([CH2])C(26548)'],
    products = ['C#C[CH]CC[CH]C(26544)'],
    transitionState = 'TS21',
    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 = 'reaction22',
    reactants = ['C#C[CH]CC([CH2])C(26548)'],
    products = ['C#C[CH]C[CH]CC(26813)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(5.59192e+09,'s^-1'), n=1.025, Ea=(194.765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;CH3] for rate rule [cCs(-HC)CJ;CsJ-HH;CH3]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction23',
    reactants = ['C#CC([CH2])C([CH2])C(26549)'],
    products = ['C#C[CH]CC([CH2])C(26548)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C#C[CH]CC([CH2])C(26548)'],
    products = ['C#CC1CC(C)C1(26552)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_2H;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_2H;Cpri_rad_out_H/OneDe]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction25',
    reactants = ['CH2(19)', 'C#C[CH]C[CH]C(26790)'],
    products = ['C#C[CH]CC([CH2])C(26548)'],
    transitionState = 'TS25',
    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 [C_rad/H/NonDeC;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2]C([CH2])C(438)', 'C3H2(81)'],
    products = ['C#C[CH]CC([CH2])C(26548)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(4.26928e+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 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction27',
    reactants = ['C#C[CH]CC([CH2])C(26548)'],
    products = ['[CH]=[C]C1CC(C)C1(26814)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1.20551e+07,'s^-1'), n=1.225, Ea=(114.4,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 110.4 to 114.4 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction28',
    reactants = ['C#C[CH]CC([CH2])C(26548)'],
    products = ['[CH2]C(C)C[C]=C=C(26815)'],
    transitionState = 'TS28',
    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 = 'reaction29',
    reactants = ['[CH]=C=[C]CC(C)C(26816)'],
    products = ['C#C[CH]CC([CH2])C(26548)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(222600,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Cd_rad_out;Cs_H_out] for rate rule [R4H_SSS;Cd_rad_out_double;Cs_H_out_2H]
Euclidian distance = 1.73205080757
Multiplied by reaction path degeneracy 6.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction30',
    reactants = ['C#C[CH]CC([CH2])C(26548)'],
    products = ['[CH2]C(C)C=C[C]=C(26751)'],
    transitionState = 'TS30',
    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 = 'reaction31',
    reactants = ['[CH2][C](C)CC=C=C(26817)'],
    products = ['C#C[CH]CC([CH2])C(26548)'],
    transitionState = 'TS31',
    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 = 'reaction32',
    reactants = ['[CH2]C([CH2])CC=C=C(26818)'],
    products = ['C#C[CH]CC([CH2])C(26548)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(2027.23,'s^-1'), n=2.56087, Ea=(146.177,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;C_rad_out_2H;Cd_H_out_singleH] + [R6H;C_rad_out_2H;XH_out] for rate rule [R6H;C_rad_out_2H;Cd_H_out_singleH]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction33',
    reactants = ['C#C[CH]CC([CH2])C(26548)'],
    products = ['C=C=CCC(=C)C(26819)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

network(
    label = '4518',
    isomers = [
        'C#C[CH]CC([CH2])C(26548)',
    ],
    reactants = [
        ('C3H6(72)', 'CH2CHCCH(26391)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4518',
    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,
)

