species(
    label = 'C#CC([CH2])O[CH]C=O(29461)',
    structure = SMILES('C#CC([CH2])OC=C[O]'),
    E0 = (190.866,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,750,770,3400,2100,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.29346,'amu*angstrom^2'), symmetry=1, barrier=(29.7393,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.29354,'amu*angstrom^2'), symmetry=1, barrier=(29.7411,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.29345,'amu*angstrom^2'), symmetry=1, barrier=(29.7389,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.29334,'amu*angstrom^2'), symmetry=1, barrier=(29.7364,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.29245,0.100556,-0.000111661,5.59707e-08,-1.0091e-11,23215.1,35.4589], Tmin=(100,'K'), Tmax=(1650.12,'K')), NASAPolynomial(coeffs=[28.382,-0.000953895,5.29641e-06,-1.25364e-09,8.95498e-14,16788.5,-116.689], Tmin=(1650.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(190.866,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CJC(C)OC) + radical(C=COJ)"""),
)

species(
    label = 'OCHCHO(48)',
    structure = SMILES('O=CC=O'),
    E0 = (-225.3,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,180,857.339,857.946,861.419,1717.87],'cm^-1')),
        HinderedRotor(inertia=(0.00964493,'amu*angstrom^2'), symmetry=1, barrier=(5.0669,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3660.03,'J/mol'), sigma=(4.01,'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=[4.68412,0.000478013,4.26391e-05,-5.79018e-08,2.31669e-11,-27198.5,4.51187], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[8.72507,0.00633097,-2.35575e-06,3.89783e-10,-2.37487e-14,-29102.4,-20.3904], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-225.3,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""OCHCHO""", 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]=C1CC1OC=C[O](29512)',
    structure = SMILES('[CH]=C1CC1OC=C[O]'),
    E0 = (264.968,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.147117,0.0554385,3.29088e-05,-1.10456e-07,5.41751e-11,32034.2,27.1185], Tmin=(100,'K'), Tmax=(920.587,'K')), NASAPolynomial(coeffs=[31.5447,-0.00467517,6.51787e-06,-1.30025e-09,7.9391e-14,23019.8,-139.321], Tmin=(920.587,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(264.968,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Methylene_cyclopropane) + radical(Cds_P) + radical(C=COJ)"""),
)

species(
    label = 'C#CC1CC([CH][O])O1(29513)',
    structure = SMILES('C#CC1CC([CH][O])O1'),
    E0 = (346.626,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.331361,0.069596,-6.68626e-05,3.5165e-08,-7.14138e-12,41831,28.0954], Tmin=(100,'K'), Tmax=(1380.58,'K')), NASAPolynomial(coeffs=[13.9822,0.0211929,-4.6547e-06,4.81187e-10,-1.97156e-14,38905.4,-39.1091], Tmin=(1380.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(346.626,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Oxetane) + radical(CCOJ) + radical(CCsJOH)"""),
)

species(
    label = '[CH]=C1OC=COC1[CH2](29514)',
    structure = SMILES('[CH]=C1OC=COC1[CH2]'),
    E0 = (219.905,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.589209,0.0450783,5.70265e-05,-1.23644e-07,5.4634e-11,26598.7,22.589], Tmin=(100,'K'), Tmax=(948.59,'K')), NASAPolynomial(coeffs=[27.734,0.00588452,-2.04322e-08,9.82766e-11,-2.39947e-14,18062.3,-124.786], Tmin=(948.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(219.905,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclohexane) + radical(Cds_P) + radical(CJC(C)OC)"""),
)

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)OC=C[O](29515)',
    structure = SMILES('C#CC(=C)OC=C[O]'),
    E0 = (125.941,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,750,770,3400,2100,2175,525,2995,3025,975,1000,1300,1375,400,500,1630,1680,2950,3100,1380,975,1025,1650,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.39548,'amu*angstrom^2'), symmetry=1, barrier=(32.0849,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.39488,'amu*angstrom^2'), symmetry=1, barrier=(32.071,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.39399,'amu*angstrom^2'), symmetry=1, barrier=(32.0505,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (109.103,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.21322,0.0697425,-4.5333e-05,-6.23572e-09,1.15084e-11,15296,26.8139], Tmin=(100,'K'), Tmax=(945.642,'K')), NASAPolynomial(coeffs=[22.3193,0.00936786,-2.12087e-06,3.51319e-10,-2.82329e-14,9633.68,-86.4324], Tmin=(945.642,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(125.941,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + radical(C=COJ)"""),
)

species(
    label = 'C#CC([CH2])OC=C=O(29516)',
    structure = SMILES('C#CC([CH2])OC=C=O'),
    E0 = (230.879,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2120,512.5,787.5,3010,987.5,1337.5,450,1655,2175,525,750,770,3400,2100,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.14745,'amu*angstrom^2'), symmetry=1, barrier=(26.382,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.14746,'amu*angstrom^2'), symmetry=1, barrier=(26.3824,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.14723,'amu*angstrom^2'), symmetry=1, barrier=(26.377,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.14746,'amu*angstrom^2'), symmetry=1, barrier=(26.3824,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (109.103,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.893509,0.0915989,-0.000109269,6.06703e-08,-1.24617e-11,27958.3,29.8013], Tmin=(100,'K'), Tmax=(1362.61,'K')), NASAPolynomial(coeffs=[24.6176,0.0037969,1.60101e-06,-5.28459e-10,4.2507e-14,22204.8,-96.7692], Tmin=(1362.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(230.879,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)OsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CJC(C)OC)"""),
)

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 = 'C=COC=C[O](2535)',
    structure = SMILES('C=COC=C[O]'),
    E0 = (-97.5162,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.29578,'amu*angstrom^2'), symmetry=1, barrier=(29.7926,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.29349,'amu*angstrom^2'), symmetry=1, barrier=(29.7399,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.0813,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.38433,0.0384853,2.24427e-05,-7.41228e-08,3.63081e-11,-11616.6,21.6982], Tmin=(100,'K'), Tmax=(916.092,'K')), NASAPolynomial(coeffs=[21.5707,0.000258931,3.30382e-06,-7.17257e-10,4.45459e-14,-17409.6,-85.3521], Tmin=(916.092,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-97.5162,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=COJ)"""),
)

species(
    label = '[O]C=C[O](2537)',
    structure = SMILES('[O]C=C[O]'),
    E0 = (-18.8461,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,714.947,715.113],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.7018,-0.0027881,5.18222e-05,-5.96735e-08,2.03775e-11,-2247.83,13.3237], Tmin=(100,'K'), Tmax=(1035.3,'K')), NASAPolynomial(coeffs=[6.65087,0.0113883,-5.76543e-06,1.26602e-09,-9.87778e-14,-4228.83,-7.62441], Tmin=(1035.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-18.8461,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=COJ) + radical(C=COJ)"""),
)

species(
    label = 'C#C[C](C)OC=C[O](29517)',
    structure = SMILES('[CH]=C=C(C)OC=C[O]'),
    E0 = (155.748,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.574857,0.0820359,-8.40192e-05,4.17262e-08,-7.7874e-12,18912.7,32.2271], Tmin=(100,'K'), Tmax=(1489.42,'K')), NASAPolynomial(coeffs=[22.0299,0.0107776,-1.62886e-06,9.19671e-11,-7.4783e-16,13349.4,-81.9043], Tmin=(1489.42,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(155.748,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C=CJ) + radical(C=COJ)"""),
)

species(
    label = 'C#CC([CH2])OC=[C]O(29518)',
    structure = SMILES('C#CC([CH2])OC=[C]O'),
    E0 = (289.147,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2175,525,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,750,770,3400,2100,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.95787,0.103367,-0.000122985,6.61379e-08,-1.28627e-11,35014.7,35.948], Tmin=(100,'K'), Tmax=(1502.93,'K')), NASAPolynomial(coeffs=[28.7662,-0.0019656,5.6583e-06,-1.35639e-09,9.95001e-14,28440.6,-115.942], Tmin=(1502.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(289.147,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(C=CJO) + radical(CJC(C)OC)"""),
)

species(
    label = 'C#CC([CH2])O[C]=CO(29519)',
    structure = SMILES('C#CC([CH2])O[C]=CO'),
    E0 = (289.147,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2175,525,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,750,770,3400,2100,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.95787,0.103367,-0.000122985,6.61379e-08,-1.28627e-11,35014.7,35.948], Tmin=(100,'K'), Tmax=(1502.93,'K')), NASAPolynomial(coeffs=[28.7662,-0.0019656,5.6583e-06,-1.35639e-09,9.95001e-14,28440.6,-115.942], Tmin=(1502.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(289.147,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CJC(C)OC) + radical(C=CJO)"""),
)

species(
    label = 'C#CC(C)O[C]=C[O](29520)',
    structure = SMILES('C#CC(C)O[C]=C[O]'),
    E0 = (220.1,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,750,770,3400,2100,1380,1390,370,380,2900,435,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.17819,'amu*angstrom^2'), symmetry=1, barrier=(27.0888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.17784,'amu*angstrom^2'), symmetry=1, barrier=(27.0809,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.17839,'amu*angstrom^2'), symmetry=1, barrier=(27.0936,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.17844,'amu*angstrom^2'), symmetry=1, barrier=(27.0946,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0300236,0.0691138,-2.48106e-05,-3.98389e-08,2.70667e-11,26631.9,30.4767], Tmin=(100,'K'), Tmax=(909.818,'K')), NASAPolynomial(coeffs=[26.0357,0.0037181,2.32305e-06,-6.00702e-10,3.967e-14,19874.3,-103.659], Tmin=(909.818,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(220.1,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(C=CJO) + radical(C=COJ)"""),
)

species(
    label = '[C]#CC(C)OC=C[O](29521)',
    structure = SMILES('[C]#CC(C)OC=C[O]'),
    E0 = (317.499,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,2995,3025,975,1000,1300,1375,400,500,1630,1680,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.140018,0.070668,-1.95166e-05,-5.33471e-08,3.43666e-11,38354.7,28.7026], Tmin=(100,'K'), Tmax=(895.452,'K')), NASAPolynomial(coeffs=[28.5925,-0.00098202,5.52871e-06,-1.28204e-09,8.88311e-14,30935.8,-119.435], Tmin=(895.452,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(317.499,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(C=COJ) + radical(Acetyl)"""),
)

species(
    label = 'C#CC(C)OC=[C][O](29522)',
    structure = SMILES('C#CC(C)OC=[C][O]'),
    E0 = (220.1,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,750,770,3400,2100,1380,1390,370,380,2900,435,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.17819,'amu*angstrom^2'), symmetry=1, barrier=(27.0888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.17784,'amu*angstrom^2'), symmetry=1, barrier=(27.0809,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.17839,'amu*angstrom^2'), symmetry=1, barrier=(27.0936,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.17844,'amu*angstrom^2'), symmetry=1, barrier=(27.0946,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0300236,0.0691138,-2.48106e-05,-3.98389e-08,2.70667e-11,26631.9,30.4767], Tmin=(100,'K'), Tmax=(909.818,'K')), NASAPolynomial(coeffs=[26.0357,0.0037181,2.32305e-06,-6.00702e-10,3.967e-14,19874.3,-103.659], Tmin=(909.818,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(220.1,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(C=CJO) + radical(C=COJ)"""),
)

species(
    label = 'C#C[C]([CH2])OC=CO(29523)',
    structure = SMILES('[CH]=C=C([CH2])OC=CO'),
    E0 = (173.202,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.37608,0.0938569,-0.000106375,5.61544e-08,-1.08251e-11,21045.9,34.3731], Tmin=(100,'K'), Tmax=(1506.21,'K')), NASAPolynomial(coeffs=[25.282,0.00354383,3.00335e-06,-8.61053e-10,6.6327e-14,15229.4,-97.8061], Tmin=(1506.21,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(173.202,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C(O)CJ) + radical(C=C=CJ)"""),
)

species(
    label = '[C]#CC([CH2])OC=CO(29524)',
    structure = SMILES('[C]#CC([CH2])OC=CO'),
    E0 = (386.547,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,200,800,1200,1600],'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 = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.44162,0.108677,-0.000131173,7.07889e-08,-1.36771e-11,46751.2,35.2964], Tmin=(100,'K'), Tmax=(1538.4,'K')), NASAPolynomial(coeffs=[29.8958,-0.00466366,7.86761e-06,-1.82772e-09,1.32735e-13,40264,-123.389], Tmin=(1538.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(386.547,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Acetyl) + radical(CJC(C)OC)"""),
)

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 = 'CHCHO(47)',
    structure = SMILES('[CH]=C[O]'),
    E0 = (245.848,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'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=[2.06864,0.0187233,-1.21319e-05,-3.33727e-10,2.32882e-12,29739.4,14.7866], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.96288,0.00799899,-4.30606e-06,1.11076e-09,-1.11415e-13,28725.6,-5.17392], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(245.848,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CHCHO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C#CC([CH2])[O](26706)',
    structure = SMILES('C#CC([CH2])[O]'),
    E0 = (418.571,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,750,770,3400,2100,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,348.094],'cm^-1')),
        HinderedRotor(inertia=(0.289955,'amu*angstrom^2'), symmetry=1, barrier=(24.9403,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.397163,'amu*angstrom^2'), symmetry=1, barrier=(34.191,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.074,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.46647,0.0444261,-4.38277e-05,2.13721e-08,-3.91288e-12,50443.4,20.5021], Tmin=(100,'K'), Tmax=(1545.21,'K')), NASAPolynomial(coeffs=[13.2214,0.00716331,-1.02144e-06,4.17503e-11,1.21996e-15,47626.5,-38.6839], Tmin=(1545.21,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(418.571,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CC(C)OJ) + radical(CJCO)"""),
)

species(
    label = 'C#CC([CH2])OC1[CH]O1(29525)',
    structure = SMILES('C#CC([CH2])OC1[CH]O1'),
    E0 = (343.385,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.604513,0.0907089,-0.000109132,6.51192e-08,-1.45036e-11,41474.6,30.7961], Tmin=(100,'K'), Tmax=(1272.87,'K')), NASAPolynomial(coeffs=[19.7605,0.0127343,-7.71639e-07,-2.6141e-10,3.20259e-14,37422.6,-67.9189], Tmin=(1272.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(343.385,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Ethylene_oxide) + radical(CCsJO) + radical(CJC(C)OC)"""),
)

species(
    label = '[O]C=COC1[C]=CC1(29498)',
    structure = SMILES('[O]C=COC1[C]=CC1'),
    E0 = (227.881,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.5358,0.0456415,5.52791e-05,-1.29128e-07,5.95499e-11,27560.8,26.9175], Tmin=(100,'K'), Tmax=(925.362,'K')), NASAPolynomial(coeffs=[29.9136,-0.00246227,5.38206e-06,-1.05575e-09,6.06286e-14,18746.3,-130.784], Tmin=(925.362,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(227.881,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Cyclobutene) + radical(C=COJ) + radical(cyclobutene-vinyl)"""),
)

species(
    label = 'C#CC1CC([O])[CH]O1(29526)',
    structure = SMILES('C#CC1CC([O])[CH]O1'),
    E0 = (272.977,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.994898,0.0481663,2.30713e-05,-8.42637e-08,4.35053e-11,32956.9,22.3729], Tmin=(100,'K'), Tmax=(870.723,'K')), NASAPolynomial(coeffs=[20.9214,0.00818008,3.14389e-06,-1.00774e-09,7.74596e-14,27532.5,-82.2247], Tmin=(870.723,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(272.977,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Tetrahydrofuran) + radical(CCsJOCs) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C1[C]=COC=CO1(29471)',
    structure = SMILES('[CH2]C1[C]=COC=CO1'),
    E0 = (246.586,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.484663,0.00875862,0.000238056,-3.84695e-07,1.69475e-10,29848.8,26.5729], Tmin=(100,'K'), Tmax=(894.921,'K')), NASAPolynomial(coeffs=[55.2215,-0.0536209,3.70951e-05,-7.39643e-09,4.96123e-13,12752.7,-272.204], Tmin=(894.921,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(246.586,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Cycloheptane) + radical(Cds_S) + radical(CJC(C)OC)"""),
)

species(
    label = 'C#CC(=C)OC=CO(29527)',
    structure = SMILES('C#CC(=C)OC=CO'),
    E0 = (-15.5212,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.39562,0.0905128,-9.56604e-05,4.67564e-08,-8.38798e-12,-1648.27,31.1995], Tmin=(100,'K'), Tmax=(1606.52,'K')), NASAPolynomial(coeffs=[26.1299,0.00418241,1.56166e-06,-4.83592e-10,3.6306e-14,-8195.89,-107.497], Tmin=(1606.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-15.5212,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH)"""),
)

species(
    label = 'C#CC(C)OC=C=O(29528)',
    structure = SMILES('C#CC(C)OC=C=O'),
    E0 = (20.3688,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.15578,0.0856732,-8.796e-05,4.25065e-08,-7.55548e-12,2659.31,31.0184], Tmin=(100,'K'), Tmax=(1630.19,'K')), NASAPolynomial(coeffs=[23.9032,0.00669432,8.06326e-07,-3.76464e-10,3.02985e-14,-3186.65,-94.9942], Tmin=(1630.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(20.3688,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)OsH) + group(Ct-CtCs) + group(Ct-CtH)"""),
)

species(
    label = 'C#CC[CH]OC=C[O](29529)',
    structure = SMILES('C#CC[CH]OC=C[O]'),
    E0 = (187.415,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.05974,0.0998693,-0.000112185,5.72268e-08,-1.05444e-11,22787.8,33.9963], Tmin=(100,'K'), Tmax=(1601.27,'K')), NASAPolynomial(coeffs=[28.0803,-0.000242192,4.84661e-06,-1.17803e-09,8.54354e-14,16317.5,-115.665], Tmin=(1601.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(187.415,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CtCsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(C=COJ) + radical(CCsJOC(O))"""),
)

species(
    label = 'C#CC1COC=CO1(29530)',
    structure = SMILES('C#CC1COC=CO1'),
    E0 = (-50.0631,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.855707,0.0388017,7.56218e-05,-1.60356e-07,7.64853e-11,-5878.99,16.5362], Tmin=(100,'K'), Tmax=(876.013,'K')), NASAPolynomial(coeffs=[29.8153,-0.00909842,1.32367e-05,-2.98379e-09,2.11528e-13,-14188.7,-137.813], Tmin=(876.013,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-50.0631,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Ct-CtCs) + group(Ct-CtH) + ring(23dihydro14dioxin)"""),
)

species(
    label = 'C#CC([CH2])C([O])C=O(29457)',
    structure = SMILES('C#CC([CH2])C([O])C=O'),
    E0 = (289.03,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.527693,0.0684877,-6.66024e-05,3.45847e-08,-7.08117e-12,34894,33.9991], Tmin=(100,'K'), Tmax=(1234.58,'K')), NASAPolynomial(coeffs=[14.8807,0.0203933,-6.235e-06,9.42737e-10,-5.73343e-14,31471.3,-37.7793], Tmin=(1234.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(289.03,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CtCsCsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(C=OCOJ) + radical(Isobutyl)"""),
)

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 = '[CH]=C=COC=C[O](29503)',
    structure = SMILES('[CH]=C=COC=C[O]'),
    E0 = (197.539,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,540,610,2055,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.48062,'amu*angstrom^2'), symmetry=1, barrier=(34.0423,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.47852,'amu*angstrom^2'), symmetry=1, barrier=(33.9942,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.0841,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.78125,0.0547744,-1.51631e-05,-4.17005e-08,2.68438e-11,23889.5,25.3508], Tmin=(100,'K'), Tmax=(896.317,'K')), NASAPolynomial(coeffs=[23.3378,-0.00144465,4.54215e-06,-1.03558e-09,7.14115e-14,18060.6,-90.9615], Tmin=(896.317,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(197.539,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=COJ) + radical(C=C=CJ)"""),
)

species(
    label = 'O(4)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, 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=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH]=COC([CH2])C#C(27430)',
    structure = SMILES('[CH]=COC([CH2])C#C'),
    E0 = (505.292,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2175,525,750,770,3400,2100,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.18862,'amu*angstrom^2'), symmetry=1, barrier=(27.3288,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.18826,'amu*angstrom^2'), symmetry=1, barrier=(27.3205,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.19023,'amu*angstrom^2'), symmetry=1, barrier=(27.3656,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.1888,'amu*angstrom^2'), symmetry=1, barrier=(27.3329,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.949101,0.0862643,-9.69121e-05,5.04515e-08,-9.61423e-12,60970.2,29.749], Tmin=(100,'K'), Tmax=(1513.44,'K')), NASAPolynomial(coeffs=[24.196,0.0029093,2.44956e-06,-6.93986e-10,5.29029e-14,55294.1,-95.5885], Tmin=(1513.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(505.292,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Cds_P) + radical(CJC(C)OC)"""),
)

species(
    label = '[CH]=C1C([CH2])OC1C=O(29531)',
    structure = SMILES('[CH]=C1C([CH2])OC1C=O'),
    E0 = (301.525,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.89689,0.0523425,-2.71969e-06,-3.90891e-08,1.95571e-11,36390.9,29.3364], Tmin=(100,'K'), Tmax=(992.378,'K')), NASAPolynomial(coeffs=[18.5339,0.0182427,-7.08856e-06,1.4064e-09,-1.06737e-13,31069,-64.7941], Tmin=(992.378,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(301.525,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-OdCsH) + group(Cds-CdsHH) + ring(Cyclobutane) + radical(Cds_P) + radical(CJC(C)OC)"""),
)

species(
    label = 'C#CC([CH2])OC[C]=O(29532)',
    structure = SMILES('C#CC([CH2])OC[C]=O'),
    E0 = (258.412,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2175,525,750,770,3400,2100,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,200,800,1600],'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 = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.247824,0.0839586,-0.000102236,6.52342e-08,-1.65262e-11,31213.7,30.2446], Tmin=(100,'K'), Tmax=(964.917,'K')), NASAPolynomial(coeffs=[14.4579,0.0250531,-1.06671e-05,1.97044e-09,-1.35568e-13,28471.3,-37.8037], Tmin=(964.917,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(258.412,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CJC(C)OC) + radical(CsCJ=O)"""),
)

species(
    label = 'C#C[C]([CH2])OCC=O(29533)',
    structure = SMILES('[CH]=C=C([CH2])OCC=O'),
    E0 = (160.085,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.396799,0.0827894,-8.76204e-05,4.54016e-08,-8.94174e-12,19423.9,30.8561], Tmin=(100,'K'), Tmax=(1361.36,'K')), NASAPolynomial(coeffs=[21.3592,0.0123297,-2.78435e-06,3.30547e-10,-1.73246e-14,14105.9,-78.5913], Tmin=(1361.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.085,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C=CJ) + radical(C=C(O)CJ)"""),
)

species(
    label = '[C]#CC([CH2])OCC=O(29534)',
    structure = SMILES('[C]#CC([CH2])OCC=O'),
    E0 = (440.884,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,2175,525,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,200,800,1200,1600],'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 = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.222151,0.0869763,-0.000113932,7.74263e-08,-1.98736e-11,53158.7,30.4082], Tmin=(100,'K'), Tmax=(746.169,'K')), NASAPolynomial(coeffs=[13.2163,0.0265308,-1.09396e-05,1.95322e-09,-1.3041e-13,50963.1,-30.1946], Tmin=(746.169,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(440.884,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Acetyl) + radical(CJC(C)OC)"""),
)

species(
    label = '[CH2]C1[C]=CC(C=O)O1(29535)',
    structure = SMILES('[CH2]C1[C]=CC(C=O)O1'),
    E0 = (203.125,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.99728,0.050739,-1.29748e-06,-3.89668e-08,1.92644e-11,24552,27.5685], Tmin=(100,'K'), Tmax=(990.56,'K')), NASAPolynomial(coeffs=[17.6907,0.0190095,-7.28041e-06,1.42366e-09,-1.06986e-13,19494.3,-61.6451], Tmin=(990.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(203.125,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(25dihydrofuran) + radical(Cds_S) + radical(CJC(C)OC)"""),
)

species(
    label = 'C#CC1CO[CH][CH]O1(29536)',
    structure = SMILES('C#CC1CO[CH][CH]O1'),
    E0 = (255.121,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.28772,0.0858222,-9.35724e-05,5.15897e-08,-1.01284e-11,30900.6,27.6842], Tmin=(100,'K'), Tmax=(1590.7,'K')), NASAPolynomial(coeffs=[15.38,0.0131353,3.98912e-06,-1.46065e-09,1.20625e-13,29491.4,-48.2266], Tmin=(1590.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(255.121,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(1,4-Dioxane) + radical(CCsJOCs) + radical(CCsJOCs)"""),
)

species(
    label = 'C#CC(=C)OCC=O(29537)',
    structure = SMILES('C#CC(=C)OCC=O'),
    E0 = (-28.6383,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.15214,0.0731036,-5.63433e-05,1.1514e-08,3.05259e-12,-3295.67,25.6178], Tmin=(100,'K'), Tmax=(1004.45,'K')), NASAPolynomial(coeffs=[20.2258,0.0163283,-6.14939e-06,1.15869e-09,-8.44478e-14,-8496.77,-77.1318], Tmin=(1004.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-28.6383,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-OdCsH) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH)"""),
)

species(
    label = 'C#CC1CC(C=O)O1(29464)',
    structure = SMILES('C#CC1CC(C=O)O1'),
    E0 = (20.2394,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.111,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.49021,0.0346665,5.47604e-05,-1.10589e-07,5.06067e-11,2544.02,25.3224], Tmin=(100,'K'), Tmax=(890.104,'K')), NASAPolynomial(coeffs=[19.1387,0.0108414,1.40774e-06,-5.97554e-10,4.4514e-14,-2795.77,-70.1137], Tmin=(890.104,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(20.2394,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cds-OdCsH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Oxetane)"""),
)

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 = (190.866,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (264.968,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (346.626,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (312.754,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (347.188,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (475.165,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (480.299,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (272.671,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (298.394,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (451.926,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (439.493,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (313.1,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (413.541,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (259.999,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (279.148,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (468.974,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (432.738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (664.419,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (372.658,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (321.546,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (272.977,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (321.574,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (215.839,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (215.839,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (349.492,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (199.066,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (504.666,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (579.102,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (748.297,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (301.525,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (248.041,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (391.986,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (386.159,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (479.664,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (347.291,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (278.948,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (279.834,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (198.773,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C#CC([CH2])O[CH]C=O(29461)'],
    products = ['OCHCHO(48)', '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])O[CH]C=O(29461)'],
    products = ['[CH]=C1CC1OC=C[O](29512)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.881e+08,'s^-1'), n=1.062, Ea=(74.1021,'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 70.8 to 74.1 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['C#CC([CH2])O[CH]C=O(29461)'],
    products = ['C#CC1CC([CH][O])O1(29513)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.20551e+07,'s^-1'), n=1.225, Ea=(155.76,'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 152.8 to 155.8 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction4',
    reactants = ['C#CC([CH2])O[CH]C=O(29461)'],
    products = ['[CH]=C1OC=COC1[CH2](29514)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(9.291e+11,'s^-1'), n=0.234, Ea=(121.888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_SMSR;multiplebond_intra;radadd_intra_O] for rate rule [R7_SMSS_T;triplebond_intra_H;radadd_intra_O]
Euclidian distance = 2.82842712475
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', 'C#CC(=C)OC=C[O](29515)'],
    products = ['C#CC([CH2])O[CH]C=O(29461)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(87.5179,'m^3/(mol*s)'), n=1.66467, Ea=(9.4546,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-OneDe_Cds;HJ] for rate rule [Cds-CtOs_Cds;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['H(3)', 'C#CC([CH2])OC=C=O(29516)'],
    products = ['C#CC([CH2])O[CH]C=O(29461)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(1.54607e+06,'m^3/(mol*s)'), n=0.466452, Ea=(32.4943,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 188 used for Ck_O;HJ
Exact match found for rate rule [Ck_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C2H(33)', 'C=COC=C[O](2535)'],
    products = ['C#CC([CH2])O[CH]C=O(29461)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.0018005,'m^3/(mol*s)'), n=2.50408, Ea=(20.5143,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;CJ] for rate rule [Cds-OsH_Cds;CtJ_Ct]
Euclidian distance = 2.2360679775
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[O]C=C[O](2537)', 'CH2CHCCH(26391)'],
    products = ['C#CC([CH2])O[CH]C=O(29461)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.42674,'m^3/(mol*s)'), n=2.05017, Ea=(17.3294,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CtH_Cds-HH;YJ] for rate rule [Cds-CtH_Cds-HH;O_rad/OneDe]
Euclidian distance = 4.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C#CC([CH2])O[CH]C=O(29461)'],
    products = ['C#C[C](C)OC=C[O](29517)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(4.89e+09,'s^-1'), n=0.81, Ea=(107.529,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2H_S;C_rad_out_2H;Cs_H_out_OneDe] for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_Ct]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C#CC([CH2])OC=[C]O(29518)'],
    products = ['C#CC([CH2])O[CH]C=O(29461)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(4.96519e+09,'s^-1'), n=1.05826, Ea=(162.779,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_Cd;XH_out] for rate rule [R2H_S;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C#CC([CH2])O[C]=CO(29519)'],
    products = ['C#CC([CH2])O[CH]C=O(29461)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(4.96975e+09,'s^-1'), n=0.933333, Ea=(150.345,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleNd;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleNd;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C#CC(C)O[C]=C[O](29520)'],
    products = ['C#CC([CH2])O[CH]C=O(29461)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(2.74832e+07,'s^-1'), n=1.435, Ea=(93,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS_OCs;Y_rad_out;Cs_H_out_2H] + [R4H_RSS;Cd_rad_out;Cs_H_out] for rate rule [R4H_SSS_OCs;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[C]#CC(C)OC=C[O](29521)'],
    products = ['C#CC([CH2])O[CH]C=O(29461)'],
    transitionState = 'TS13',
    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 = 'reaction14',
    reactants = ['C#CC(C)OC=[C][O](29522)'],
    products = ['C#CC([CH2])O[CH]C=O(29461)'],
    transitionState = 'TS14',
    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_DSSS;Cd_rad_out;Cs_H_out_2H]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C#CC([CH2])O[CH]C=O(29461)'],
    products = ['C#C[C]([CH2])OC=CO(29523)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(126000,'s^-1'), n=1.85, Ea=(88.2824,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SMSS;Y_rad_out;XH_out] for rate rule [R5H_SMSS;O_rad_out;XH_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[C]#CC([CH2])OC=CO(29524)'],
    products = ['C#CC([CH2])O[CH]C=O(29461)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.21847e+06,'s^-1'), n=1.22418, Ea=(82.4275,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7H;Y_rad_out;XH_out] for rate rule [R7H;Ct_rad_out;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[O]C=C[O](2537)', '[CH]=[C]C=C(4699)'],
    products = ['C#CC([CH2])O[CH]C=O(29461)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(3.27681e+06,'m^3/(mol*s)'), n=0.151, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;O_rad/OneDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction18',
    reactants = ['CHCHO(47)', 'C#CC([CH2])[O](26706)'],
    products = ['C#CC([CH2])O[CH]C=O(29461)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(3.87866e+07,'m^3/(mol*s)'), n=-0.180109, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDe;Y_rad] for rate rule [O_rad/NonDe;Cd_rad]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.2 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction19',
    reactants = ['C#CC([CH2])O[CH]C=O(29461)'],
    products = ['C#CC([CH2])OC1[CH]O1(29525)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(2.42595e+10,'s^-1'), n=0.7335, Ea=(181.793,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_pri;radadd_intra] for rate rule [R3_D;doublebond_intra_pri_HNd_O;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C#CC([CH2])O[CH]C=O(29461)'],
    products = ['[O]C=COC1[C]=CC1(29498)'],
    transitionState = 'TS20',
    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 = 'reaction21',
    reactants = ['C#CC([CH2])O[CH]C=O(29461)'],
    products = ['C#CC1CC([O])[CH]O1(29526)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(4.47079e+07,'s^-1'), n=0.909323, Ea=(82.1113,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra_pri;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic
Ea raised from 77.6 to 82.1 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction22',
    reactants = ['C#CC([CH2])O[CH]C=O(29461)'],
    products = ['[CH2]C1[C]=COC=CO1(29471)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(2.07e+10,'s^-1'), n=0.124, Ea=(130.708,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_linear;triplebond_intra_H;radadd_intra] for rate rule [R7_linear;triplebond_intra_H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction23',
    reactants = ['C#CC([CH2])O[CH]C=O(29461)'],
    products = ['C#CC(=C)OC=CO(29527)'],
    transitionState = 'TS23',
    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"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C#CC([CH2])O[CH]C=O(29461)'],
    products = ['C#CC(C)OC=C=O(29528)'],
    transitionState = 'TS24',
    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"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C#CC([CH2])O[CH]C=O(29461)'],
    products = ['C#CC[CH]OC=C[O](29529)'],
    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])O[CH]C=O(29461)'],
    products = ['C#CC1COC=CO1(29530)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(2.53377e+11,'s^-1'), n=0.0685, Ea=(8.20064,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6;C_rad_out_2H;Ypri_rad_out] + [R6_SSSDS;C_rad_out_single;Ypri_rad_out] for rate rule [R6_SSSDS;C_rad_out_2H;Opri_rad]
Euclidian distance = 1.41421356237
family: Birad_recombination"""),
)

reaction(
    label = 'reaction27',
    reactants = ['C#CC([CH2])O[CH]C=O(29461)'],
    products = ['C#CC([CH2])C([O])C=O(29457)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond_H;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction28',
    reactants = ['CH2(19)', '[CH]=C=COC=C[O](29503)'],
    products = ['C#CC([CH2])O[CH]C=O(29461)'],
    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/OneDeO;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction29',
    reactants = ['O(4)', '[CH]=COC([CH2])C#C(27430)'],
    products = ['C#CC([CH2])O[CH]C=O(29461)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_pri_rad;O_birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction30',
    reactants = ['C#CC([CH2])O[CH]C=O(29461)'],
    products = ['[CH]=C1C([CH2])OC1C=O(29531)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(902977,'s^-1'), n=1.63829, Ea=(110.659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra_cs] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_csHDe]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Exocyclic
Ea raised from 106.2 to 110.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction31',
    reactants = ['OCHCHO(48)', '[CH]=[C]C=C(4699)'],
    products = ['C#CC([CH2])O[CH]C=O(29461)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1.2635,'m^3/(mol*s)'), n=2.48, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-DeH;YJ] for rate rule [Od_CO-DeH;CJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction32',
    reactants = ['C#CC([CH2])OC[C]=O(29532)'],
    products = ['C#CC([CH2])O[CH]C=O(29461)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(0.00141351,'s^-1'), n=4.515, Ea=(133.574,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_H/NonDeO] for rate rule [R2H_S;CO_rad_out;Cs_H_out_H/NonDeO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction33',
    reactants = ['C#CC([CH2])O[CH]C=O(29461)'],
    products = ['C#C[C]([CH2])OCC=O(29533)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(6.08189e+06,'s^-1'), n=1.81713, Ea=(195.293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_H/OneDe;XH_out] for rate rule [R3H_SS_O;C_rad_out_H/OneDe;XH_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction34',
    reactants = ['[C]#CC([CH2])OCC=O(29534)'],
    products = ['C#CC([CH2])O[CH]C=O(29461)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(13813.5,'s^-1'), n=1.88327, Ea=(38.7799,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cs_H_out_H/OneDe] for rate rule [R5H_TSSS;Ct_rad_out;Cs_H_out_H/CO]
Euclidian distance = 2.44948974278
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction35',
    reactants = ['C#CC([CH2])O[CH]C=O(29461)'],
    products = ['[CH2]C1[C]=CC(C=O)O1(29535)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(6.8435e+15,'s^-1'), n=-1.17677, Ea=(156.425,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra_csHDe] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_csHCO]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction36',
    reactants = ['C#CC([CH2])O[CH]C=O(29461)'],
    products = ['C#CC1CO[CH][CH]O1(29536)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(5.8912e+08,'s^-1'), n=0.529986, Ea=(88.0823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_linear;multiplebond_intra;radadd_intra_cs2H] for rate rule [R6_linear;carbonyl_intra_H;radadd_intra_cs2H]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction37',
    reactants = ['C#CC([CH2])O[CH]C=O(29461)'],
    products = ['C#CC(=C)OCC=O(29537)'],
    transitionState = 'TS37',
    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 = 'reaction38',
    reactants = ['C#CC([CH2])O[CH]C=O(29461)'],
    products = ['C#CC1CC(C=O)O1(29464)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=-0.1525, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_H/OneDe;Cpri_rad_out_2H] + [R4_SSS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R4_SSS;C_rad_out_H/OneDe;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

network(
    label = '4679',
    isomers = [
        'C#CC([CH2])O[CH]C=O(29461)',
    ],
    reactants = [
        ('OCHCHO(48)', 'CH2CHCCH(26391)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4679',
    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,
)

