species(
    label = 'C#CC([CH2])C([CH2])O(26527)',
    structure = SMILES('C#CC([CH2])C([CH2])O'),
    E0 = (337.097,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,750,770,3400,2100,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,283.786],'cm^-1')),
        HinderedRotor(inertia=(0.00209405,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00209922,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.147656,'amu*angstrom^2'), symmetry=1, barrier=(8.42456,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.32971,'amu*angstrom^2'), symmetry=1, barrier=(75.9643,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.3299,'amu*angstrom^2'), symmetry=1, barrier=(75.9629,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.508899,0.0748716,-7.55395e-05,3.64921e-08,-5.00133e-12,40671.1,29.4412], Tmin=(100,'K'), Tmax=(837.637,'K')), NASAPolynomial(coeffs=[13.9899,0.0236927,-7.52394e-06,1.16864e-09,-7.25831e-14,37949.7,-35.972], Tmin=(837.637,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(337.097,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CtCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl) + radical(CJCO)"""),
)

species(
    label = 'CH2CHOH(42)',
    structure = SMILES('C=CO'),
    E0 = (-138.725,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1277.5,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(1.72808,'amu*angstrom^2'), symmetry=1, barrier=(39.7321,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.11,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.28758,0.0197013,1.96383e-06,-1.9439e-08,1.02617e-11,-16537.3,14.1333], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[7.49818,0.0103957,-3.66891e-06,5.85206e-10,-3.47374e-14,-18164.3,-13.8388], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-138.725,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CH2CHOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

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]=C1CC1C([CH2])O(27781)',
    structure = SMILES('[CH]=C1CC1C([CH2])O'),
    E0 = (417.627,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.675494,0.0621614,-3.26856e-05,-7.4244e-09,8.86783e-12,50358.4,27.0537], Tmin=(100,'K'), Tmax=(973.499,'K')), NASAPolynomial(coeffs=[16.7899,0.0207659,-7.14089e-06,1.26874e-09,-8.94647e-14,46045,-56.296], Tmin=(973.499,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(417.627,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + ring(Methylene_cyclopropane) + radical(Cds_P) + radical(CJCO)"""),
)

species(
    label = '[CH]=C1CC(O)C1[CH2](27782)',
    structure = SMILES('[CH]=C1CC(O)C1[CH2]'),
    E0 = (348.31,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[10.9197,-0.0111817,0.000120858,-1.1739e-07,2.68917e-11,41519.4,-16.5868], Tmin=(100,'K'), Tmax=(1739.25,'K')), NASAPolynomial(coeffs=[77.8187,0.0214156,-6.80605e-05,1.66611e-08,-1.23651e-12,-9952.81,-457.435], Tmin=(1739.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(348.31,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + ring(methylenecyclobutane) + radical(Isobutyl) + radical(Cds_P)"""),
)

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#CC(=C)C([CH2])O(27783)',
    structure = SMILES('C#CC(=C)C([CH2])O'),
    E0 = (246.388,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,3000,3100,440,815,1455,1000,750,770,3400,2100,180],'cm^-1')),
        HinderedRotor(inertia=(0.740738,'amu*angstrom^2'), symmetry=1, barrier=(17.031,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.741007,'amu*angstrom^2'), symmetry=1, barrier=(17.0372,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0747711,'amu*angstrom^2'), symmetry=1, barrier=(17.0044,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0190876,'amu*angstrom^2'), symmetry=1, barrier=(17.0282,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1192,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.474135,0.0689359,-6.57041e-05,3.18649e-08,-6.06354e-12,29767.9,27.9347], Tmin=(100,'K'), Tmax=(1283.7,'K')), NASAPolynomial(coeffs=[16.7406,0.0182499,-6.47781e-06,1.10688e-09,-7.34522e-14,25591.6,-54.604], Tmin=(1283.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(246.388,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCtCs) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + radical(CJCO)"""),
)

species(
    label = 'C#CC([CH2])C(=C)O(27784)',
    structure = SMILES('C#CC([CH2])C(=C)O'),
    E0 = (187.254,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,3000,3100,440,815,1455,1000,750,770,3400,2100,180],'cm^-1')),
        HinderedRotor(inertia=(0.931537,'amu*angstrom^2'), symmetry=1, barrier=(21.4179,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.932079,'amu*angstrom^2'), symmetry=1, barrier=(21.4303,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.931649,'amu*angstrom^2'), symmetry=1, barrier=(21.4205,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.930632,'amu*angstrom^2'), symmetry=1, barrier=(21.3971,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1192,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.14786,0.0806301,-8.96394e-05,4.96397e-08,-1.04512e-11,22679.9,26.4655], Tmin=(100,'K'), Tmax=(1280.6,'K')), NASAPolynomial(coeffs=[19.3203,0.0130952,-2.65643e-06,2.56352e-10,-9.97365e-15,18245.2,-70.1192], Tmin=(1280.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(187.254,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CtCsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl)"""),
)

species(
    label = '[CH2][CH]O(284)',
    structure = SMILES('[CH2][CH]O'),
    E0 = (143.484,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.217851,'amu*angstrom^2'), symmetry=1, barrier=(5.00882,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0197382,'amu*angstrom^2'), symmetry=1, barrier=(14.867,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.84769,0.0229973,-1.85068e-05,7.77211e-09,-1.30725e-12,17300.5,13.0245], Tmin=(100,'K'), Tmax=(1418.34,'K')), NASAPolynomial(coeffs=[7.97636,0.00853337,-3.21015e-06,5.82141e-10,-3.99268e-14,15845.7,-13.5107], Tmin=(1418.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(143.484,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CJCO) + radical(CCsJOH)"""),
)

species(
    label = 'C2H(33)',
    structure = SMILES('[C]#C'),
    E0 = (557.301,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([750,770,3400,2100],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (25.0293,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1737.73,'J/mol'), sigma=(4.1,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.89868,0.0132988,-2.80733e-05,2.89485e-08,-1.07502e-11,67061.6,6.18548], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.6627,0.00382492,-1.36633e-06,2.13455e-10,-1.23217e-14,67168.4,3.92206], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(557.301,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(62.3585,'J/(mol*K)'), label="""C2H""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]C(O)C=C(2449)',
    structure = SMILES('[CH2]C(O)C=C'),
    E0 = (22.2606,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,316.318],'cm^-1')),
        HinderedRotor(inertia=(0.18989,'amu*angstrom^2'), symmetry=1, barrier=(13.8109,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00169908,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.196038,'amu*angstrom^2'), symmetry=1, barrier=(13.7778,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (71.0978,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.79026,0.0401682,-1.22391e-05,-1.4209e-08,8.68931e-12,2764.37,21.9101], Tmin=(100,'K'), Tmax=(989.738,'K')), NASAPolynomial(coeffs=[12.1514,0.017266,-6.28282e-06,1.14653e-09,-8.14646e-14,-215.826,-32.6638], Tmin=(989.738,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(22.2606,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CJCO)"""),
)

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 = 'OH(5)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(665.16,'J/mol'), sigma=(2.75,'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=[3.4858,0.00133397,-4.70043e-06,5.64379e-09,-2.06318e-12,3411.96,1.99788], Tmin=(100,'K'), Tmax=(1005.25,'K')), NASAPolynomial(coeffs=[2.88225,0.00103869,-2.35652e-07,1.40229e-11,6.34581e-16,3669.56,5.59053], Tmin=(1005.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C#CC([CH2])C=C(21151)',
    structure = SMILES('C#CC([CH2])C=C'),
    E0 = (401.813,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,750,770,3400,2100,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,180],'cm^-1')),
        HinderedRotor(inertia=(0.653514,'amu*angstrom^2'), symmetry=1, barrier=(15.0256,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.997784,'amu*angstrom^2'), symmetry=1, barrier=(22.941,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.09821,'amu*angstrom^2'), symmetry=1, barrier=(71.234,'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=[1.15639,0.0582757,-5.41433e-05,2.76704e-08,-5.70638e-12,48432.9,21.7304], Tmin=(100,'K'), Tmax=(1172.92,'K')), NASAPolynomial(coeffs=[11.7971,0.0219871,-7.73454e-06,1.29215e-09,-8.39374e-14,45936.8,-31.3021], Tmin=(1172.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(401.813,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CtCsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl)"""),
)

species(
    label = 'C#C[C](C)C([CH2])O(27785)',
    structure = SMILES('[CH]=C=C(C)C([CH2])O'),
    E0 = (278.261,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1380,1390,370,380,2900,435,350,440,435,1725,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.642054,'amu*angstrom^2'), symmetry=1, barrier=(14.7621,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.639135,'amu*angstrom^2'), symmetry=1, barrier=(14.695,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0896586,'amu*angstrom^2'), symmetry=1, barrier=(9.51033,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.640569,'amu*angstrom^2'), symmetry=1, barrier=(14.7279,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.393316,0.075904,-7.86253e-05,4.32815e-08,-9.48327e-12,33599.9,29.167], Tmin=(100,'K'), Tmax=(1111.74,'K')), NASAPolynomial(coeffs=[14.718,0.0243634,-9.08358e-06,1.57929e-09,-1.05411e-13,30414.9,-41.4583], Tmin=(1111.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(278.261,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C=CJ) + radical(CJCO)"""),
)

species(
    label = 'C#CC([CH2])[C](C)O(27786)',
    structure = SMILES('C#CC([CH2])[C](C)O'),
    E0 = (302.136,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.682221,0.075975,-8.2145e-05,4.15827e-08,-4.32262e-12,36455.5,27.6317], Tmin=(100,'K'), Tmax=(709.597,'K')), NASAPolynomial(coeffs=[11.7568,0.0276462,-9.78649e-06,1.60137e-09,-1.01273e-13,34528.8,-24.4984], Tmin=(709.597,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(302.136,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CtCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(C2CsJOH) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=[C]C(C)C(=C)O(25064)',
    structure = SMILES('[CH]=[C]C(C)C(=C)O'),
    E0 = (325.559,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,180],'cm^-1')),
        HinderedRotor(inertia=(0.643511,'amu*angstrom^2'), symmetry=1, barrier=(14.7956,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.643671,'amu*angstrom^2'), symmetry=1, barrier=(14.7993,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.643554,'amu*angstrom^2'), symmetry=1, barrier=(14.7966,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.643523,'amu*angstrom^2'), symmetry=1, barrier=(14.7959,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.26628,0.0784406,-8.30581e-05,4.57659e-08,-9.96864e-12,39293.4,26.746], Tmin=(100,'K'), Tmax=(1120.94,'K')), NASAPolynomial(coeffs=[15.8404,0.0228646,-8.68712e-06,1.53386e-09,-1.03542e-13,35801.9,-50.1679], Tmin=(1120.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(325.559,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_S)"""),
)

species(
    label = 'C#CC([CH2])C(C)[O](27215)',
    structure = SMILES('C#CC([CH2])C(C)[O]'),
    E0 = (355.869,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,750,770,3400,2100,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,384.608,1701.52],'cm^-1')),
        HinderedRotor(inertia=(0.108839,'amu*angstrom^2'), symmetry=1, barrier=(11.425,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.10884,'amu*angstrom^2'), symmetry=1, barrier=(11.425,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.684238,'amu*angstrom^2'), symmetry=1, barrier=(71.824,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.684246,'amu*angstrom^2'), symmetry=1, barrier=(71.824,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.471386,0.0699776,-6.55402e-05,3.36584e-08,-6.89038e-12,42934.6,28.7411], Tmin=(100,'K'), Tmax=(1222.91,'K')), NASAPolynomial(coeffs=[14.1891,0.0238505,-7.41862e-06,1.13243e-09,-6.91296e-14,39673.6,-39.8149], Tmin=(1222.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(355.869,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CtCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CC(C)OJ) + radical(Isobutyl)"""),
)

species(
    label = 'C#C[C]([CH2])C(C)O(27787)',
    structure = SMILES('[CH]=C=C([CH2])C(C)O'),
    E0 = (218.171,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.493309,0.0688382,-5.24974e-05,1.35994e-08,1.46512e-12,26373.6,28.4542], Tmin=(100,'K'), Tmax=(975.973,'K')), NASAPolynomial(coeffs=[16.1424,0.0221805,-7.65317e-06,1.31829e-09,-8.97312e-14,22486.4,-50.9281], Tmin=(975.973,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(218.171,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C=CJ) + radical(Allyl_P)"""),
)

species(
    label = 'C#CC(C)C([CH2])[O](27788)',
    structure = SMILES('C#CC(C)C([CH2])[O]'),
    E0 = (362.375,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.401584,0.0722805,-6.8513e-05,3.46721e-08,-6.98652e-12,43719,27.845], Tmin=(100,'K'), Tmax=(1207.52,'K')), NASAPolynomial(coeffs=[15.0689,0.023693,-8.15586e-06,1.34863e-09,-8.72387e-14,40176.9,-45.682], Tmin=(1207.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(362.375,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CtCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CJCO) + radical(CC(C)OJ)"""),
)

species(
    label = '[C]#CC(C)C([CH2])O(27789)',
    structure = SMILES('[C]#CC(C)C([CH2])O'),
    E0 = (469.158,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,334.83,2901.01],'cm^-1')),
        HinderedRotor(inertia=(0.134721,'amu*angstrom^2'), symmetry=1, barrier=(10.7183,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.134727,'amu*angstrom^2'), symmetry=1, barrier=(10.7182,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.940238,'amu*angstrom^2'), symmetry=1, barrier=(74.8049,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.134716,'amu*angstrom^2'), symmetry=1, barrier=(10.7183,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.940224,'amu*angstrom^2'), symmetry=1, barrier=(74.8051,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.577596,0.0759245,-8.25397e-05,4.64907e-08,-9.10446e-12,56549.5,28.1587], Tmin=(100,'K'), Tmax=(795.671,'K')), NASAPolynomial(coeffs=[12.3764,0.0269031,-9.52974e-06,1.57716e-09,-1.01226e-13,54346.1,-28.1144], Tmin=(795.671,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(469.158,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CtCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CJCO) + radical(Acetyl)"""),
)

species(
    label = '[C]#CC([CH2])C(C)O(27790)',
    structure = SMILES('[C]#CC([CH2])C(C)O'),
    E0 = (462.651,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,194.093,194.246],'cm^-1')),
        HinderedRotor(inertia=(0.440162,'amu*angstrom^2'), symmetry=1, barrier=(11.7241,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.450856,'amu*angstrom^2'), symmetry=1, barrier=(11.7242,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.08966,'amu*angstrom^2'), symmetry=1, barrier=(73.7489,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0132275,'amu*angstrom^2'), symmetry=1, barrier=(73.8176,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0132363,'amu*angstrom^2'), symmetry=1, barrier=(73.8517,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.834199,0.0711263,-6.91362e-05,2.86748e-08,1.09088e-13,55757.1,28.4012], Tmin=(100,'K'), Tmax=(729.593,'K')), NASAPolynomial(coeffs=[11.6122,0.0268825,-8.69724e-06,1.33974e-09,-8.1435e-14,53789.2,-22.9063], Tmin=(729.593,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(462.651,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CtCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Acetyl) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C(O)C1[C]=CC1(27791)',
    structure = SMILES('[CH2]C(O)C1[C]=CC1'),
    E0 = (380.54,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.06558,0.0523348,-1.01403e-05,-2.64485e-08,1.44588e-11,45884.9,26.8485], Tmin=(100,'K'), Tmax=(981.709,'K')), NASAPolynomial(coeffs=[15.2082,0.0228977,-8.23109e-06,1.50266e-09,-1.07363e-13,41749.8,-48.0384], Tmin=(981.709,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(380.54,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(cyclobutene-vinyl) + radical(CJCO)"""),
)

species(
    label = '[CH2]C1[C]=CCC1O(27792)',
    structure = SMILES('[CH2]C1[C]=CCC1O'),
    E0 = (280.363,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.53571,0.0395906,2.39899e-05,-6.08028e-08,2.67678e-11,33821.9,24.7362], Tmin=(100,'K'), Tmax=(951.091,'K')), NASAPolynomial(coeffs=[14.0429,0.0232488,-7.42337e-06,1.30114e-09,-9.30772e-14,29802.9,-43.5982], Tmin=(951.091,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(280.363,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopentene) + radical(Isobutyl) + radical(cyclopentene-vinyl)"""),
)

species(
    label = 'C#CC(=C)C(C)O(27793)',
    structure = SMILES('C#CC(=C)C(C)O'),
    E0 = (34.7992,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.76451,0.0621727,-4.07246e-05,6.34771e-09,2.61313e-12,4309.68,26.2555], Tmin=(100,'K'), Tmax=(1027.18,'K')), NASAPolynomial(coeffs=[15.0104,0.0235184,-8.84204e-06,1.5981e-09,-1.11164e-13,495.628,-47.1746], Tmin=(1027.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(34.7992,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCtCs) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH)"""),
)

species(
    label = 'C#CC(C)C(=C)O(27794)',
    structure = SMILES('C#CC(C)C(=C)O'),
    E0 = (-17.828,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.259493,0.0799121,-7.98894e-05,3.98317e-08,-7.62112e-12,-1979.13,25.0936], Tmin=(100,'K'), Tmax=(1381.22,'K')), NASAPolynomial(coeffs=[20.3442,0.0151691,-4.06734e-06,5.74856e-10,-3.41816e-14,-7186.7,-79.2094], Tmin=(1381.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-17.828,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CtCsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH)"""),
)

species(
    label = 'C#C[CH]CC([CH2])O(26526)',
    structure = SMILES('C#C[CH]CC([CH2])O'),
    E0 = (287.35,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.486979,0.0764537,-8.14569e-05,4.42898e-08,-8.33599e-12,34687.6,27.8559], Tmin=(100,'K'), Tmax=(832.808,'K')), NASAPolynomial(coeffs=[13.3624,0.0253093,-8.60445e-06,1.39334e-09,-8.85159e-14,32172.2,-34.1318], Tmin=(832.808,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(287.35,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CJCO) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#CC[CH]C([CH2])O(27795)',
    structure = SMILES('C#CC[CH]C([CH2])O'),
    E0 = (341.042,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2175,525,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,750,770,3400,2100,761.987,762.073],'cm^-1')),
        HinderedRotor(inertia=(0.00675102,'amu*angstrom^2'), symmetry=1, barrier=(2.79662,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.57133,'amu*angstrom^2'), symmetry=1, barrier=(13.136,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.571201,'amu*angstrom^2'), symmetry=1, barrier=(13.133,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.126311,'amu*angstrom^2'), symmetry=1, barrier=(2.90414,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.23578,'amu*angstrom^2'), symmetry=1, barrier=(74.397,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.477195,0.072943,-7.37923e-05,4.01619e-08,-8.70248e-12,41148.6,30.5408], Tmin=(100,'K'), Tmax=(1125.51,'K')), NASAPolynomial(coeffs=[14.2973,0.0238272,-8.33413e-06,1.38937e-09,-9.0253e-14,38037.6,-37.767], Tmin=(1125.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(341.042,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CJCO) + radical(CCJCO)"""),
)

species(
    label = 'C#CC([CH2])C[CH]O(26523)',
    structure = SMILES('C#CC([CH2])C[CH]O'),
    E0 = (318.449,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.609239,0.077667,-8.53754e-05,4.36253e-08,-4.61321e-12,38420,28.3647], Tmin=(100,'K'), Tmax=(708.798,'K')), NASAPolynomial(coeffs=[12.1751,0.027106,-9.50391e-06,1.54207e-09,-9.68423e-14,36411,-26.0596], Tmin=(708.798,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.449,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CtCsCsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CCsJOH) + radical(Isobutyl)"""),
)

species(
    label = 'C#CC1CCC1O(26531)',
    structure = SMILES('C#CC1CCC1O'),
    E0 = (78.6025,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.47129,0.0389168,3.27457e-05,-7.40327e-08,3.25117e-11,9560.02,22.4385], Tmin=(100,'K'), Tmax=(940.673,'K')), NASAPolynomial(coeffs=[15.5327,0.0211964,-6.08629e-06,1.03482e-09,-7.5117e-14,5053.14,-54.4339], Tmin=(940.673,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(78.6025,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CtCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + 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([CH2])O(27796)',
    structure = SMILES('[CH]=C=CC([CH2])O'),
    E0 = (317.316,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,3010,987.5,1337.5,450,1655,3615,1277.5,1000,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.631469,'amu*angstrom^2'), symmetry=1, barrier=(14.5187,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.637868,'amu*angstrom^2'), symmetry=1, barrier=(14.6658,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.805254,'amu*angstrom^2'), symmetry=1, barrier=(18.5144,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.965995,0.0590823,-5.91216e-05,3.04314e-08,-6.1015e-12,38280,26.3551], Tmin=(100,'K'), Tmax=(1262.53,'K')), NASAPolynomial(coeffs=[14.682,0.0142937,-4.32507e-06,6.6038e-10,-4.08111e-14,34922.9,-42.5936], Tmin=(1262.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(317.316,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CJCO) + radical(C=C=CJ)"""),
)

species(
    label = 'C#CC([CH2])[CH]O(26981)',
    structure = SMILES('C#CC([CH2])[CH]O'),
    E0 = (342.229,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2175,525,750,770,3400,2100,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,272.496],'cm^-1')),
        HinderedRotor(inertia=(1.30323,'amu*angstrom^2'), symmetry=1, barrier=(68.7413,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00374414,'amu*angstrom^2'), symmetry=1, barrier=(10.3434,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.196406,'amu*angstrom^2'), symmetry=1, barrier=(10.3451,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.30567,'amu*angstrom^2'), symmetry=1, barrier=(68.7425,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.30463,0.0621772,-6.81806e-05,2.92411e-08,1.56892e-12,41255.2,23.6298], Tmin=(100,'K'), Tmax=(680.469,'K')), NASAPolynomial(coeffs=[11.305,0.0185964,-5.62901e-06,7.9463e-10,-4.39012e-14,39542.2,-23.353], Tmin=(680.469,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(342.229,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CtCsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CCsJOH) + radical(Isobutyl)"""),
)

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 = (337.097,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (417.627,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (402.11,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (473.787,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (410.336,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (435.36,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (599.222,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (337.097,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (514.388,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (481.603,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (439.776,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (455.036,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (494.547,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (455.036,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (420.777,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (565.2,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (502.551,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (595.068,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (467.777,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (395.673,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (400.497,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (400.497,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (497.032,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (586.643,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (495.724,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (345.381,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (698.879,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (723.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C#CC([CH2])C([CH2])O(26527)'],
    products = ['CH2CHOH(42)', '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#CC([CH2])C([CH2])O(26527)'],
    products = ['[CH]=C1CC1C([CH2])O(27781)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.881e+08,'s^-1'), n=1.062, Ea=(80.5299,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 18 used for R4_S_T;triplebond_intra_H;radadd_intra_cs2H
Exact match found for rate rule [R4_S_T;triplebond_intra_H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 78.7 to 80.5 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['C#CC([CH2])C([CH2])O(26527)'],
    products = ['[CH]=C1CC(O)C1[CH2](27782)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.46159e+06,'s^-1'), n=1.55572, Ea=(65.0129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra_cs2H] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_cs2H]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C#CC(=C)C([CH2])O(27783)'],
    products = ['C#CC([CH2])C([CH2])O(26527)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(9.17e+07,'cm^3/(mol*s)'), n=1.64, Ea=(15.6063,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2632 used for Cds-CtCs_Cds-HH;HJ
Exact match found for rate rule [Cds-CtCs_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', 'C#CC([CH2])C(=C)O(27784)'],
    products = ['C#CC([CH2])C([CH2])O(26527)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(170.641,'m^3/(mol*s)'), n=1.56204, Ea=(11.2897,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;HJ] for rate rule [Cds-OsCs_Cds;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2][CH]O(284)', 'CH2CHCCH(26391)'],
    products = ['C#CC([CH2])C([CH2])O(26527)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.00294841,'m^3/(mol*s)'), n=2.48333, Ea=(17.6885,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CtH_Cds-HH;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C2H(33)', '[CH2]C(O)C=C(2449)'],
    products = ['C#CC([CH2])C([CH2])O(26527)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.00168615,'m^3/(mol*s)'), n=2.52599, Ea=(19.6608,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-HH;CJ] for rate rule [Cds-Cs\O2s/H_Cds-HH;CtJ_Ct]
Euclidian distance = 2.2360679775
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['CH2CHOH(42)', '[CH]=[C]C=C(4699)'],
    products = ['C#CC([CH2])C([CH2])O(26527)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(0.30847,'m^3/(mol*s)'), n=2.06429, Ea=(24.2383,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds_Cds;CJ] + [Cds-OsH_Cds;YJ] for rate rule [Cds-OsH_Cds;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond
Ea raised from 20.2 to 24.2 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction9',
    reactants = ['OH(5)', 'C#CC([CH2])C=C(21151)'],
    products = ['C#CC([CH2])C([CH2])O(26527)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(0.00674586,'m^3/(mol*s)'), n=2.3625, Ea=(84.2031,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-HH;OJ] for rate rule [Cds-CsH_Cds-HH;OJ_pri]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C#C[C](C)C([CH2])O(27785)'],
    products = ['C#CC([CH2])C([CH2])O(26527)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(2.307e+09,'s^-1'), n=1.31, Ea=(203.342,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 163 used for R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H
Exact match found for rate rule [R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C#CC([CH2])C([CH2])O(26527)'],
    products = ['C#CC([CH2])[C](C)O(27786)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(5.265e-07,'s^-1'), n=5.639, Ea=(102.68,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_2H;Cs_H_out_NonDe] for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_NDMustO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C#CC([CH2])C([CH2])O(26527)'],
    products = ['[CH]=[C]C(C)C(=C)O(25064)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(83345.1,'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
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C#CC([CH2])C(C)[O](27215)'],
    products = ['C#CC([CH2])C([CH2])O(26527)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(62433.6,'s^-1'), n=2.54422, Ea=(138.678,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;Y_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;O_rad_out;Cs_H_out] for rate rule [R3H_SS_Cs;O_rad_out;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C#CC([CH2])C([CH2])O(26527)'],
    products = ['C#C[C]([CH2])C(C)O(27787)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(83345.1,'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
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C#CC([CH2])C([CH2])O(26527)'],
    products = ['C#CC(C)C([CH2])[O](27788)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(8.6e-09,'s^-1'), n=5.55, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 340 used for R4H_SSS;C_rad_out_2H;O_H_out
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[C]#CC(C)C([CH2])O(27789)'],
    products = ['C#CC([CH2])C([CH2])O(26527)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.39293e+07,'s^-1'), n=1.32074, Ea=(96.0416,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Y_rad_out;Cs_H_out_2H] for rate rule [R4H_TSS;Ct_rad_out;Cs_H_out_2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[C]#CC([CH2])C(C)O(27790)'],
    products = ['C#CC([CH2])C([CH2])O(26527)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(263079,'s^-1'), n=1.73643, Ea=(39.8993,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cs_H_out_2H] for rate rule [R5H_TSSS;Ct_rad_out;Cs_H_out_2H]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2][CH]O(284)', '[CH]=[C]C=C(4699)'],
    products = ['C#CC([CH2])C([CH2])O(26527)'],
    transitionState = 'TS18',
    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 = 'reaction19',
    reactants = ['C#CC([CH2])C([CH2])O(26527)'],
    products = ['[CH2]C(O)C1[C]=CC1(27791)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(3.27074e+08,'s^-1'), n=0.924088, Ea=(130.68,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_cs2H] for rate rule [R4_S_T;triplebond_intra_H;radadd_intra_cs2H]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C#CC([CH2])C([CH2])O(26527)'],
    products = ['[CH2]C1[C]=CCC1O(27792)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(3.47e+11,'s^-1'), n=0.15, Ea=(58.576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_T;triplebond_intra_H;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_cs2H]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction21',
    reactants = ['C#CC([CH2])C([CH2])O(26527)'],
    products = ['C#CC(=C)C(C)O(27793)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C#CC([CH2])C([CH2])O(26527)'],
    products = ['C#CC(C)C(=C)O(27794)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction23',
    reactants = ['C#CC([CH2])C([CH2])O(26527)'],
    products = ['C#C[CH]CC([CH2])O(26526)'],
    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#CC[CH]C([CH2])O(27795)'],
    products = ['C#CC([CH2])C([CH2])O(26527)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(3.53e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HH)CJ;CsJ;C] for rate rule [cCs(-HH)CJ;CsJ-CsH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C#CC([CH2])C([CH2])O(26527)'],
    products = ['C#CC([CH2])C[CH]O(26523)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(2.95289e+09,'s^-1'), n=1, Ea=(158.627,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CsJ-HH;C] + [cCs(-HR!H)CJ;CsJ;C] for rate rule [cCs(-HR!H)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction26',
    reactants = ['C#CC([CH2])C([CH2])O(26527)'],
    products = ['C#CC1CCC1O(26531)'],
    transitionState = 'TS26',
    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="""From training reaction 2 used for R4_SSS;C_rad_out_2H;Cpri_rad_out_2H
Exact match found for rate rule [R4_SSS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction27',
    reactants = ['CH2(19)', 'C#C[CH]C([CH2])O(27796)'],
    products = ['C#CC([CH2])C([CH2])O(26527)'],
    transitionState = 'TS27',
    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/OneDeC;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction28',
    reactants = ['CH2(19)', 'C#CC([CH2])[CH]O(26981)'],
    products = ['C#CC([CH2])C([CH2])O(26527)'],
    transitionState = 'TS28',
    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/CsO;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '4495',
    isomers = [
        'C#CC([CH2])C([CH2])O(26527)',
    ],
    reactants = [
        ('CH2CHOH(42)', 'CH2CHCCH(26391)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4495',
    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,
)

