species(
    label = 'C=C[CH]CC[CH]O(20570)',
    structure = SMILES('[CH2]C=CCC[CH]O'),
    E0 = (95.642,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3025,407.5,1350,352.5,3615,1277.5,1000,3000,3100,440,815,1455,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,200,800,1600],'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 = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.542521,0.0744982,-6.4079e-05,3.00168e-08,-5.82415e-12,11628.8,29.0722], Tmin=(100,'K'), Tmax=(1213.97,'K')), NASAPolynomial(coeffs=[12.8022,0.0341026,-1.41652e-05,2.60582e-09,-1.79195e-13,8652.22,-32.4507], Tmin=(1213.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(95.642,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CCsJOH) + radical(Allyl_P)"""),
)

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 = 'butadiene13(2459)',
    structure = SMILES('C=CC=C'),
    E0 = (96.4553,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2995,3025,975,1000,1300,1375,400,500,1630,1680,180],'cm^-1')),
        HinderedRotor(inertia=(1.30712,'amu*angstrom^2'), symmetry=1, barrier=(30.0532,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'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=[2.80599,0.0102584,6.1726e-05,-9.01643e-08,3.59117e-11,11658.5,12.0621], Tmin=(100,'K'), Tmax=(946.047,'K')), NASAPolynomial(coeffs=[12.4694,0.0100554,-2.41207e-06,4.57077e-10,-3.93161e-14,8010.78,-43.6375], Tmin=(946.047,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(96.4553,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), label="""butadiene13""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2][CH]C1CCC1O(21125)',
    structure = SMILES('[CH2][CH]C1CCC1O'),
    E0 = (184.589,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.35306,0.0434351,2.28525e-05,-5.54814e-08,2.26841e-11,22309.2,28.8906], Tmin=(100,'K'), Tmax=(1008.98,'K')), NASAPolynomial(coeffs=[12.9557,0.0324159,-1.27662e-05,2.41133e-09,-1.73353e-13,18187.3,-36.0125], Tmin=(1008.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(184.589,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclobutane) + radical(Cs_S) + radical(RCCJ)"""),
)

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 = '[CH2]C=CCCC=O(21126)',
    structure = SMILES('[CH2]C=CCCC=O'),
    E0 = (-7.62781,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000,2782.5,750,1395,475,1775,1000,288.904,2462.48],'cm^-1')),
        HinderedRotor(inertia=(0.469579,'amu*angstrom^2'), symmetry=1, barrier=(27.8119,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.143514,'amu*angstrom^2'), symmetry=1, barrier=(8.49999,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.143512,'amu*angstrom^2'), symmetry=1, barrier=(8.50002,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.469563,'amu*angstrom^2'), symmetry=1, barrier=(27.8119,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.08817,0.0597049,-3.79023e-05,1.19904e-08,-1.55278e-12,-809.461,26.9004], Tmin=(100,'K'), Tmax=(1735.83,'K')), NASAPolynomial(coeffs=[13.8241,0.0303569,-1.25419e-05,2.25059e-09,-1.50042e-13,-5231.01,-41.5671], Tmin=(1735.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-7.62781,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C=CCC=CO(21127)',
    structure = SMILES('[CH2]C=CCC=CO'),
    E0 = (-4.56928,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,3000,3100,440,815,1455,1000,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.928846,'amu*angstrom^2'), symmetry=1, barrier=(21.356,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.928881,'amu*angstrom^2'), symmetry=1, barrier=(21.3568,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.929509,'amu*angstrom^2'), symmetry=1, barrier=(21.3712,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.929184,'amu*angstrom^2'), symmetry=1, barrier=(21.3638,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.536873,0.057095,6.66882e-06,-6.19296e-08,3.15033e-11,-407.325,27.1995], Tmin=(100,'K'), Tmax=(934.317,'K')), NASAPolynomial(coeffs=[21.7503,0.0147054,-3.02771e-06,4.67242e-10,-3.71184e-14,-6485.16,-85.0141], Tmin=(934.317,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-4.56928,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(Allyl_P)"""),
)

species(
    label = 'C=C=CCC[CH]O(21128)',
    structure = SMILES('C=C=CCC[CH]O'),
    E0 = (120.747,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,3025,407.5,1350,352.5,3615,1277.5,1000,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,227.888,227.896,227.896],'cm^-1')),
        HinderedRotor(inertia=(0.00324585,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.348631,'amu*angstrom^2'), symmetry=1, barrier=(12.8488,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.34863,'amu*angstrom^2'), symmetry=1, barrier=(12.8488,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.34863,'amu*angstrom^2'), symmetry=1, barrier=(12.8488,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.717432,0.0749189,-7.52132e-05,4.29715e-08,-1.0267e-11,14638.5,27.2271], Tmin=(100,'K'), Tmax=(995.488,'K')), NASAPolynomial(coeffs=[10.6025,0.035199,-1.5363e-05,2.89028e-09,-2.01251e-13,12670.4,-20.418], Tmin=(995.488,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(120.747,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CCsJOH)"""),
)

species(
    label = '[CH2][CH]C=C(2458)',
    structure = SMILES('[CH2]C=C[CH2]'),
    E0 = (274.714,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100],'cm^-1')),
        HinderedRotor(inertia=(0.210311,'amu*angstrom^2'), symmetry=1, barrier=(25.2351,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.779031,'amu*angstrom^2'), symmetry=1, barrier=(93.4717,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.56318,0.0223429,1.87067e-05,-3.93099e-08,1.63982e-11,33100.5,13.4097], Tmin=(100,'K'), Tmax=(974.264,'K')), NASAPolynomial(coeffs=[9.82995,0.0151966,-5.22272e-06,9.67656e-10,-7.0786e-14,30607.7,-26.985], Tmin=(974.264,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(274.714,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C=CCCC[O](21129)',
    structure = SMILES('[CH2]C=CCCC[O]'),
    E0 = (141.049,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000,334.91,335.021,336.1,2313],'cm^-1')),
        HinderedRotor(inertia=(0.365504,'amu*angstrom^2'), symmetry=1, barrier=(29.2551,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.102477,'amu*angstrom^2'), symmetry=1, barrier=(8.25278,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.364291,'amu*angstrom^2'), symmetry=1, barrier=(29.2366,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00217189,'amu*angstrom^2'), symmetry=1, barrier=(8.24432,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.45667,0.0599447,-3.51885e-05,1.01817e-08,-1.23758e-12,17051.2,27.0784], Tmin=(100,'K'), Tmax=(1719.1,'K')), NASAPolynomial(coeffs=[10.4164,0.0390972,-1.69982e-05,3.12752e-09,-2.11734e-13,13970.6,-21.0018], Tmin=(1719.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(141.049,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CCOJ) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C=CC[CH]CO(21130)',
    structure = SMILES('[CH2]C=CC[CH]CO'),
    E0 = (115.246,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.626683,0.0649641,-3.94528e-05,7.64904e-09,1.03985e-12,13990.1,31.721], Tmin=(100,'K'), Tmax=(1120.35,'K')), NASAPolynomial(coeffs=[13.9092,0.0310723,-1.21926e-05,2.2081e-09,-1.51616e-13,10164.7,-37.6588], Tmin=(1120.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(115.246,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CCJCO) + radical(Allyl_P)"""),
)

species(
    label = 'C[C]=CCC[CH]O(21131)',
    structure = SMILES('C[C]=CCC[CH]O'),
    E0 = (181.985,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.549835,0.0810083,-9.50425e-05,6.95086e-08,-2.16267e-11,22007.2,29.2486], Tmin=(100,'K'), Tmax=(771.592,'K')), NASAPolynomial(coeffs=[8.12652,0.0417269,-1.86719e-05,3.51784e-09,-2.43621e-13,20838.1,-5.33924], Tmin=(771.592,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(181.985,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CCsJOH) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C=C[CH]CCO(21132)',
    structure = SMILES('[CH2]C=C[CH]CCO'),
    E0 = (56.4567,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.615088,0.0650776,-3.92876e-05,8.44814e-09,4.41948e-13,6919.82,28.163], Tmin=(100,'K'), Tmax=(1171.88,'K')), NASAPolynomial(coeffs=[13.872,0.0321076,-1.28043e-05,2.32392e-09,-1.59111e-13,2969.52,-41.494], Tmin=(1171.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(56.4567,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_S) + radical(Allyl_P)"""),
)

species(
    label = 'CC=[C]CC[CH]O(21133)',
    structure = SMILES('CC=[C]CC[CH]O'),
    E0 = (181.985,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1600],'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 = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.549835,0.0810083,-9.50425e-05,6.95086e-08,-2.16267e-11,22007.2,29.2486], Tmin=(100,'K'), Tmax=(771.592,'K')), NASAPolynomial(coeffs=[8.12652,0.0417269,-1.86719e-05,3.51784e-09,-2.43621e-13,20838.1,-5.33924], Tmin=(771.592,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(181.985,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CCsJOH) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C=[C]CCCO(21134)',
    structure = SMILES('[CH2]C=[C]CCCO'),
    E0 = (153.186,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,1685,370,3615,1277.5,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,200,800,1600],'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 = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.829513,0.0697783,-5.5702e-05,2.45316e-08,-4.57548e-12,18538,28.9656], Tmin=(100,'K'), Tmax=(1236.65,'K')), NASAPolynomial(coeffs=[11.0656,0.0366692,-1.5542e-05,2.88163e-09,-1.98737e-13,16006.3,-22.5917], Tmin=(1236.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(153.186,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(Allyl_P)"""),
)

species(
    label = 'CC=C[CH]C[CH]O(21135)',
    structure = SMILES('CC=C[CH]C[CH]O'),
    E0 = (85.2554,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.903358,0.0698374,-5.68938e-05,2.61067e-08,-5.14142e-12,10363.8,26.3919], Tmin=(100,'K'), Tmax=(1166.86,'K')), NASAPolynomial(coeffs=[10.0336,0.0385391,-1.66599e-05,3.11982e-09,-2.16495e-13,8233.08,-19.0652], Tmin=(1166.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(85.2554,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CCsJOH) + radical(Allyl_S)"""),
)

species(
    label = '[CH2][C]=CCCCO(21136)',
    structure = SMILES('[CH2][C]=CCCCO'),
    E0 = (153.186,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,1685,370,3615,1277.5,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,200,800,1600],'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 = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.829513,0.0697783,-5.5702e-05,2.45316e-08,-4.57548e-12,18538,28.9656], Tmin=(100,'K'), Tmax=(1236.65,'K')), NASAPolynomial(coeffs=[11.0656,0.0366692,-1.5542e-05,2.88163e-09,-1.98737e-13,16006.3,-22.5917], Tmin=(1236.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(153.186,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Cds_S)"""),
)

species(
    label = 'C[CH][CH]CC=CO(7782)',
    structure = SMILES('C[CH][CH]CC=CO'),
    E0 = (116.03,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3050,390,425,1340,1360,335,370,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.524577,0.0691948,-5.48015e-05,2.37789e-08,-4.22752e-12,14086.3,32.2026], Tmin=(100,'K'), Tmax=(1335.04,'K')), NASAPolynomial(coeffs=[13.5685,0.0301127,-1.08898e-05,1.85082e-09,-1.21222e-13,10603.5,-34.4957], Tmin=(1335.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(116.03,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(RCCJC) + radical(RCCJCC)"""),
)

species(
    label = 'C[CH][CH]CCC=O(2912)',
    structure = SMILES('C[CH][CH]CCC=O'),
    E0 = (114.241,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3050,390,425,1340,1360,335,370,187.138,229.299,3962.91],'cm^-1')),
        HinderedRotor(inertia=(0.0117287,'amu*angstrom^2'), symmetry=1, barrier=(3.87054,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0117287,'amu*angstrom^2'), symmetry=1, barrier=(3.87054,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0117287,'amu*angstrom^2'), symmetry=1, barrier=(3.87054,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0117287,'amu*angstrom^2'), symmetry=1, barrier=(3.87054,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0117287,'amu*angstrom^2'), symmetry=1, barrier=(3.87054,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.5151,0.0455366,-1.72369e-05,1.79958e-09,6.069e-14,13721.6,22.9703], Tmin=(100,'K'), Tmax=(2662.01,'K')), NASAPolynomial(coeffs=[41.1844,0.00459945,-2.99686e-06,4.44029e-10,-1.96201e-14,-11884.2,-206.069], Tmin=(2662.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(114.241,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(RCCJCC) + radical(RCCJC)"""),
)

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 = '[CH2]C[CH]O(562)',
    structure = SMILES('[CH2]C[CH]O'),
    E0 = (112.668,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,4000],'cm^-1')),
        HinderedRotor(inertia=(1.33788,'amu*angstrom^2'), symmetry=1, barrier=(30.7606,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0145425,'amu*angstrom^2'), symmetry=1, barrier=(3.51086,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15145,'amu*angstrom^2'), symmetry=1, barrier=(3.48214,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0791,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.4465,0.0325713,-2.2601e-05,8.44361e-09,-1.31566e-12,13607.8,17.8684], Tmin=(100,'K'), Tmax=(1466.6,'K')), NASAPolynomial(coeffs=[8.1555,0.0170006,-6.67571e-06,1.20454e-09,-8.16704e-14,11933.3,-11.8605], Tmin=(1466.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(112.668,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCsJOH) + radical(RCCJ)"""),
)

species(
    label = '[CH]=C[CH2](2461)',
    structure = SMILES('[CH]C=C'),
    E0 = (376.654,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,229.711,230.18,230.787],'cm^-1')),
        HinderedRotor(inertia=(1.33306,'amu*angstrom^2'), symmetry=1, barrier=(50.5153,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (40.0639,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.31912,0.00817959,3.34736e-05,-4.36194e-08,1.58213e-11,45331.5,10.6389], Tmin=(100,'K'), Tmax=(983.754,'K')), NASAPolynomial(coeffs=[5.36755,0.0170743,-6.35108e-06,1.1662e-09,-8.2762e-14,44095,-3.44606], Tmin=(983.754,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(376.654,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(AllylJ2_triplet)"""),
)

species(
    label = 'O[CH]CCC1[CH]C1(21137)',
    structure = SMILES('O[CH]CCC1[CH]C1'),
    E0 = (208.074,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.595673,0.0658551,-4.57742e-05,1.64336e-08,-2.40251e-12,25155.5,30.2019], Tmin=(100,'K'), Tmax=(1592.42,'K')), NASAPolynomial(coeffs=[15.2179,0.0291259,-1.1177e-05,1.94963e-09,-1.28633e-13,20498.5,-47.1449], Tmin=(1592.42,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(208.074,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + ring(Cyclopropane) + radical(cyclopropane) + radical(CCsJOH)"""),
)

species(
    label = '[CH2]C1[CH]CCC1O(20931)',
    structure = SMILES('[CH2]C1[CH]CCC1O'),
    E0 = (102.658,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.70844,0.0328788,5.4198e-05,-9.12941e-08,3.69598e-11,12445.4,27.8007], Tmin=(100,'K'), Tmax=(952.734,'K')), NASAPolynomial(coeffs=[12.9356,0.0295951,-9.67464e-06,1.71214e-09,-1.22528e-13,8315.79,-36.2653], Tmin=(952.734,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(102.658,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclopentane) + radical(Isobutyl) + radical(Cs_S)"""),
)

species(
    label = 'CC=CCC=CO(7785)',
    structure = SMILES('CC=CCC=CO'),
    E0 = (-156.068,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.526984,0.0597225,-2.43736e-06,-4.76797e-08,2.50182e-11,-18630.5,26.9539], Tmin=(100,'K'), Tmax=(945.683,'K')), NASAPolynomial(coeffs=[19.5472,0.0206061,-5.95534e-06,1.0193e-09,-7.41938e-14,-24076.2,-73.5177], Tmin=(945.683,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-156.068,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH)"""),
)

species(
    label = 'C=C=CCCCO(21138)',
    structure = SMILES('C=C=CCCCO'),
    E0 = (-59.5508,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.82486,0.0682369,-5.17296e-05,2.11418e-08,-3.62822e-12,-7046.93,27.2801], Tmin=(100,'K'), Tmax=(1338.93,'K')), NASAPolynomial(coeffs=[11.8911,0.0351771,-1.46931e-05,2.7011e-09,-1.85073e-13,-10010.4,-29.3383], Tmin=(1338.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-59.5508,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'CC=CCCC=O(2916)',
    structure = SMILES('CC=CCCC=O'),
    E0 = (-159.127,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.4883,0.0578452,-3.2577e-05,8.7911e-09,-9.69802e-13,-19051.8,25.1553], Tmin=(100,'K'), Tmax=(1926.54,'K')), NASAPolynomial(coeffs=[12.3753,0.0352411,-1.49777e-05,2.70104e-09,-1.79526e-13,-23246.7,-34.5074], Tmin=(1926.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-159.127,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH)"""),
)

species(
    label = '[CH2]C=CCC([CH2])O(19704)',
    structure = SMILES('[CH2]C=CCC([CH2])O'),
    E0 = (114.29,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1390,370,380,2900,435,217.267,1123.96],'cm^-1')),
        HinderedRotor(inertia=(0.56584,'amu*angstrom^2'), symmetry=1, barrier=(18.9193,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.195081,'amu*angstrom^2'), symmetry=1, barrier=(6.47042,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.566322,'amu*angstrom^2'), symmetry=1, barrier=(18.9191,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.193784,'amu*angstrom^2'), symmetry=1, barrier=(6.47484,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0211109,'amu*angstrom^2'), symmetry=1, barrier=(18.9203,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3875.05,'J/mol'), sigma=(6.66255,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=605.27 K, Pc=29.73 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.18104,0.074244,-6.0193e-05,2.5344e-08,-4.28481e-12,13891.5,31.1178], Tmin=(100,'K'), Tmax=(1413.51,'K')), NASAPolynomial(coeffs=[16.8097,0.0271878,-1.02577e-05,1.79272e-09,-1.19433e-13,9190.55,-54.8608], Tmin=(1413.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(114.29,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(CJCO)"""),
)

species(
    label = 'OC1CC=CCC1(20572)',
    structure = SMILES('OC1CC=CCC1'),
    E0 = (-193.739,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.64374,0.0314168,6.49448e-05,-1.03326e-07,4.06374e-11,-23198.3,21.332], Tmin=(100,'K'), Tmax=(973.891,'K')), NASAPolynomial(coeffs=[14.3934,0.0298188,-1.07871e-05,2.04142e-09,-1.51014e-13,-28089.3,-52.2009], Tmin=(973.891,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-193.739,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclohexene)"""),
)

species(
    label = 'HCOH(T)(285)',
    structure = SMILES('[CH]O'),
    E0 = (205.906,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,403.876,3308.82],'cm^-1')),
        HinderedRotor(inertia=(0.0103144,'amu*angstrom^2'), symmetry=1, barrier=(22.7121,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.75938,0.0029613,8.90411e-06,-1.35016e-08,5.39816e-12,24775.6,6.76286], Tmin=(100,'K'), Tmax=(940.429,'K')), NASAPolynomial(coeffs=[5.09112,0.00321239,-9.31686e-07,1.59615e-10,-1.15729e-14,24263.5,-0.971], Tmin=(940.429,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(205.906,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(78.9875,'J/(mol*K)'), label="""HCOH(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C=CC[CH2](18993)',
    structure = SMILES('[CH2]C=CC[CH2]'),
    E0 = (304.198,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,180],'cm^-1')),
        HinderedRotor(inertia=(0.00396758,'amu*angstrom^2'), symmetry=1, barrier=(7.04864,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.985478,'amu*angstrom^2'), symmetry=1, barrier=(22.6581,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0401663,'amu*angstrom^2'), symmetry=1, barrier=(22.6996,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.117,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.01079,0.0344277,7.32935e-06,-3.03227e-08,1.30186e-11,36666.4,21.0919], Tmin=(100,'K'), Tmax=(1010.22,'K')), NASAPolynomial(coeffs=[10.0278,0.0241677,-9.3358e-06,1.72607e-09,-1.22041e-13,33950.3,-23.0928], Tmin=(1010.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(304.198,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(RCCJ)"""),
)

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]=CCC[CH]O(21139)',
    structure = SMILES('[CH]=CCC[CH]O'),
    E0 = (227.265,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,3615,1277.5,1000,3025,407.5,1350,352.5,295.113,295.605],'cm^-1')),
        HinderedRotor(inertia=(0.00190332,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.165079,'amu*angstrom^2'), symmetry=1, barrier=(10.3037,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.165293,'amu*angstrom^2'), symmetry=1, barrier=(10.3114,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.16458,'amu*angstrom^2'), symmetry=1, barrier=(10.3088,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.16997,0.0642097,-6.58646e-05,3.8383e-08,-9.29097e-12,27433.9,25.1439], Tmin=(100,'K'), Tmax=(987.44,'K')), NASAPolynomial(coeffs=[9.85009,0.0290475,-1.24505e-05,2.32064e-09,-1.60705e-13,25719.7,-16.6229], Tmin=(987.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(227.265,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(CCsJOH)"""),
)

species(
    label = 'C=CC=CC[CH]O(21140)',
    structure = SMILES('C=CC=CC[CH]O'),
    E0 = (55.7206,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,3025,407.5,1350,352.5,3615,1277.5,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,272.71,272.71,272.71],'cm^-1')),
        HinderedRotor(inertia=(0.261899,'amu*angstrom^2'), symmetry=1, barrier=(13.8217,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.261899,'amu*angstrom^2'), symmetry=1, barrier=(13.8217,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.2619,'amu*angstrom^2'), symmetry=1, barrier=(13.8217,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.261899,'amu*angstrom^2'), symmetry=1, barrier=(13.8217,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.264917,0.074308,-6.69787e-05,3.15662e-08,-5.92956e-12,6842.67,28.375], Tmin=(100,'K'), Tmax=(1287.41,'K')), NASAPolynomial(coeffs=[16.2659,0.0245925,-9.05347e-06,1.57043e-09,-1.04711e-13,2722.71,-52.863], Tmin=(1287.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(55.7206,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(CCsJOH)"""),
)

species(
    label = 'C=CC[CH]C[CH]O(20954)',
    structure = SMILES('C=CC[CH]C[CH]O'),
    E0 = (150.846,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3615,1277.5,1000,3000,3050,390,425,1340,1360,335,370,200,800,1200,1600],'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 = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.5353,0.0645402,-2.43076e-05,-7.14201e-08,8.12447e-11,18220.8,28.4156], Tmin=(100,'K'), Tmax=(479.958,'K')), NASAPolynomial(coeffs=[6.20145,0.0443852,-1.98637e-05,3.72838e-09,-2.57027e-13,17557.1,7.0816], Tmin=(479.958,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(150.846,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCsJOH) + radical(RCCJCC)"""),
)

species(
    label = 'C=[C]CCC[CH]O(21141)',
    structure = SMILES('C=[C]CCC[CH]O'),
    E0 = (194.23,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2950,3100,1380,975,1025,1650,1685,370,3615,1277.5,1000,3025,407.5,1350,352.5,200,800,1200,1600],'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 = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.574337,0.079871,-8.68212e-05,5.66742e-08,-1.56792e-11,23479.8,29.6037], Tmin=(100,'K'), Tmax=(862.952,'K')), NASAPolynomial(coeffs=[9.14073,0.0401645,-1.78042e-05,3.35691e-09,-2.3335e-13,22001.3,-10.4618], Tmin=(862.952,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(194.23,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCsJOH) + radical(Cds_S)"""),
)

species(
    label = 'C=CCC[CH][CH]O(21142)',
    structure = SMILES('C=CCC[CH][CH]O'),
    E0 = (156.29,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3615,1277.5,1000,3000,3050,390,425,1340,1360,335,370,200,800,1200,1600],'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 = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.669465,0.0718135,-6.03281e-05,2.7718e-08,-5.29834e-12,18918.4,31.2704], Tmin=(100,'K'), Tmax=(1227.02,'K')), NASAPolynomial(coeffs=[12.2772,0.0339732,-1.40694e-05,2.58468e-09,-1.7755e-13,16069.8,-27.105], Tmin=(1227.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(156.29,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCJCO) + radical(CCsJOH)"""),
)

species(
    label = '[CH]=CCCC[CH]O(21143)',
    structure = SMILES('[CH]=CCCC[CH]O'),
    E0 = (203.484,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.550934,0.0786497,-7.84418e-05,4.47428e-08,-1.06921e-11,24595.4,29.6129], Tmin=(100,'K'), Tmax=(994.668,'K')), NASAPolynomial(coeffs=[10.81,0.0373937,-1.62265e-05,3.04386e-09,-2.11583e-13,22554.5,-19.8264], Tmin=(994.668,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(203.484,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCsJOH) + radical(Cds_P)"""),
)

species(
    label = 'C=CCCC[CH][O](21144)',
    structure = SMILES('C=CCCC[CH][O]'),
    E0 = (182.093,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3025,407.5,1350,352.5,200,800,1066.67,1333.33,1600],'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 = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.45428,0.0648016,-3.41427e-05,-2.9847e-08,4.0849e-11,21983.7,26.9402], Tmin=(100,'K'), Tmax=(509.803,'K')), NASAPolynomial(coeffs=[5.27254,0.0477848,-2.21532e-05,4.27027e-09,-3.00793e-13,21426.3,9.44233], Tmin=(509.803,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(182.093,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCsJOH) + radical(CCOJ)"""),
)

species(
    label = '[CH]=C[CH]CCCO(21145)',
    structure = SMILES('[CH]C=CCCCO'),
    E0 = (134.529,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3615,1277.5,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,200,800,1000,1200,1400,1600],'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 = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.714053,0.0693456,-4.50223e-05,1.52869e-08,-2.18989e-12,16300.3,29.7324], Tmin=(100,'K'), Tmax=(1551.18,'K')), NASAPolynomial(coeffs=[12.2645,0.0395608,-1.62204e-05,2.90846e-09,-1.94903e-13,12716.9,-31.0628], Tmin=(1551.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(134.529,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'OC1C[CH][CH]CC1(20966)',
    structure = SMILES('OC1C[CH][CH]CC1'),
    E0 = (49.8928,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.98007,0.0366334,2.19361e-05,-3.57232e-08,1.11458e-11,6079.52,23.6894], Tmin=(100,'K'), Tmax=(1226.98,'K')), NASAPolynomial(coeffs=[6.27389,0.0472385,-2.11065e-05,4.00617e-09,-2.78995e-13,3173.87,-5.45096], Tmin=(1226.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(49.8928,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + ring(Cyclohexane) + radical(cyclohexane) + radical(cyclohexane)"""),
)

species(
    label = 'C=CC=CCCO(21146)',
    structure = SMILES('C=CC=CCCO'),
    E0 = (-124.577,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.576141,0.0651247,-3.44981e-05,-1.91078e-09,5.53915e-12,-14851.1,27.7061], Tmin=(100,'K'), Tmax=(1021.28,'K')), NASAPolynomial(coeffs=[14.9839,0.0288468,-1.08133e-05,1.94924e-09,-1.35287e-13,-18844.9,-47.2516], Tmin=(1021.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-124.577,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=CCCC=CO(21147)',
    structure = SMILES('C=CCCC=CO'),
    E0 = (-145.093,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.474325,0.0596763,1.48864e-06,-5.42134e-08,2.79288e-11,-17307.3,27.5544], Tmin=(100,'K'), Tmax=(941.884,'K')), NASAPolynomial(coeffs=[20.5442,0.0191422,-5.1439e-06,8.66025e-10,-6.4151e-14,-23070.7,-78.5947], Tmin=(941.884,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-145.093,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=CCCCC=O(770)',
    structure = SMILES('C=CCCCC=O'),
    E0 = (-146.882,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.21803,0.060042,-3.55964e-05,1.03372e-08,-1.23118e-12,-17565.6,26.5806], Tmin=(100,'K'), Tmax=(1834.9,'K')), NASAPolynomial(coeffs=[13.2573,0.0337967,-1.41412e-05,2.54192e-09,-1.69092e-13,-21983.8,-38.8097], Tmin=(1834.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-146.882,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]C(C=C)C[CH]O(20571)',
    structure = SMILES('[CH2]C(C=C)C[CH]O'),
    E0 = (153.499,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1600],'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 = (98.143,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3797.28,'J/mol'), sigma=(6.5936,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=593.13 K, Pc=30.06 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.434242,0.0767305,-7.26883e-05,3.87618e-08,-8.48796e-12,18591.5,31.1559], Tmin=(100,'K'), Tmax=(1095.12,'K')), NASAPolynomial(coeffs=[12.4261,0.0329294,-1.26931e-05,2.23883e-09,-1.50254e-13,15965,-27.7872], Tmin=(1095.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(153.499,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(CCsJOH)"""),
)

species(
    label = 'C=CC1CCC1O(20574)',
    structure = SMILES('C=CC1CCC1O'),
    E0 = (-86.3475,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.44523,0.0357337,5.60585e-05,-9.78347e-08,3.97445e-11,-10274.8,24.7241], Tmin=(100,'K'), Tmax=(965.802,'K')), NASAPolynomial(coeffs=[15.8228,0.0269949,-9.27928e-06,1.73575e-09,-1.29085e-13,-15421.6,-56.4065], Tmin=(965.802,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-86.3475,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutane)"""),
)

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 = (95.642,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (184.589,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (240.051,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (213.959,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (344.338,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (177.95,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (230.043,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (224.03,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (303.373,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (223.254,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (343.906,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (197.494,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (363.627,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (217.889,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (205.253,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (221.142,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (418.198,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (489.321,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (321.578,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (153.8,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (130.16,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (104.01,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (120.615,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (272.917,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (103.173,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (510.104,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (608.827,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (269.103,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (244.859,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (275.948,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (394.426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (280.834,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (363.836,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (242.993,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (229.276,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (122.001,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (159.042,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (195.332,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (134.867,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (313.434,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (103.55,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=C[CH]CC[CH]O(20570)'],
    products = ['CH2CHOH(42)', 'butadiene13(2459)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['C=C[CH]CC[CH]O(20570)'],
    products = ['[CH2][CH]C1CCC1O(21125)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(4.73e+06,'s^-1'), n=1.31, Ea=(88.9472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra;radadd_intra_csHNd]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 84.4 to 88.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[CH2]C=CCCC=O(21126)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2818 used for Od_CO-CsH;HJ
Exact match found for rate rule [Od_CO-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[CH2]C=CCC=CO(21127)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(3.72e+08,'cm^3/(mol*s)'), n=1.477, Ea=(6.73624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2825 used for Cds-CsH_Cds-OsH;HJ
Exact match found for rate rule [Cds-CsH_Cds-OsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', 'C=C=CCC[CH]O(21128)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(4.42e+08,'cm^3/(mol*s)'), n=1.64, Ea=(11.7989,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2713 used for Ca_Cds-HH;HJ
Exact match found for rate rule [Ca_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH2CHOH(42)', '[CH2][CH]C=C(2458)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.0149131,'m^3/(mol*s)'), n=2.51, Ea=(41.9613,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds;CsJ-CdHH] for rate rule [Cds-HH_Cds-OsH;CsJ-CdHH]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]C=CCCC[O](21129)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(153000,'s^-1'), n=2.26, Ea=(88.9937,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 325 used for R2H_S;O_rad_out;Cs_H_out_H/(NonDeC/Cs)
Exact match found for rate rule [R2H_S;O_rad_out;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]C=CC[CH]CO(21130)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(5.4e-20,'s^-1'), n=9.13, Ea=(108.784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 341 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=C[CH]CC[CH]O(20570)'],
    products = ['C[C]=CCC[CH]O(21131)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.63e+08,'s^-1'), n=1.73, Ea=(207.731,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 123 used for R2H_S;C_rad_out_2H;Cd_H_out_doubleC
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C=C[CH]CC[CH]O(20570)'],
    products = ['[CH2]C=C[CH]CCO(21132)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(6.82e+09,'s^-1'), n=0.73, Ea=(127.612,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS_Cs;C_rad_out_1H;Cs_H_out_H/Cd] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeO;Cs_H_out_H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['CC=[C]CC[CH]O(21133)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(7.74e+09,'s^-1'), n=1.08, Ea=(161.921,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 198 used for R3H_DS;Cd_rad_out_Cs;Cs_H_out_2H
Exact match found for rate rule [R3H_DS;Cd_rad_out_Cs;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]C=[C]CCCO(21134)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Cd_rad_out;Cs_H_out_1H] for rate rule [R4H_SSS;Cd_rad_out_Cd;Cs_H_out_H/NonDeO]
Euclidian distance = 2.44948974278
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C=C[CH]CC[CH]O(20570)'],
    products = ['CC=C[CH]C[CH]O(21135)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(7.15542e+07,'s^-1'), n=1, Ea=(267.985,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SDS;C_rad_out_single;Cs_H_out_H/NonDeC] + [R4H_SDS;C_rad_out_2H;Cs_H_out_1H] for rate rule [R4H_SDS;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2][C]=CCCCO(21136)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(42699.6,'s^-1'), n=2.04812, Ea=(64.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cs_H_out_H/NonDeO] for rate rule [R5H_DSSS;Cd_rad_out;Cs_H_out_H/NonDeO]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C[CH][CH]CC=CO(7782)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.45388e+06,'s^-1'), n=1.705, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5H_SSMS;Y_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C[CH][CH]CCC=O(2912)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(5.85e+08,'s^-1'), n=0, Ea=(106.901,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R7Hall;O_rad_out;Cs_H_out_2H] for rate rule [R7HJ_1;O_rad_out;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2][CH]O(284)', '[CH2][CH]C=C(2458)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(3.13324e+07,'m^3/(mol*s)'), n=0.074875, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C_rad/H2/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]C[CH]O(562)', '[CH]=C[CH2](2461)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.83556e+08,'m^3/(mol*s)'), n=-0.424942, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri_rad;Cd_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction19',
    reactants = ['C=C[CH]CC[CH]O(20570)'],
    products = ['O[CH]CCC1[CH]C1(21137)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R3_D;doublebond_intra_pri;radadd_intra_cs2H] for rate rule [R3_D;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C=C[CH]CC[CH]O(20570)'],
    products = ['[CH2]C1[CH]CCC1O(20931)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(4.64e+06,'s^-1'), n=1.15, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_CsCs_HH_D;doublebond_intra_pri;radadd_intra_csHNd] for rate rule [R5_CsCs_HH_D;doublebond_intra_pri;radadd_intra_csHO]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction21',
    reactants = ['C=C[CH]CC[CH]O(20570)'],
    products = ['CC=CCC=CO(7785)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_NDe] for rate rule [R5radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C=C[CH]CC[CH]O(20570)'],
    products = ['C=C=CCCCO(21138)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(3.21e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction23',
    reactants = ['C=C[CH]CC[CH]O(20570)'],
    products = ['CC=CCCC=O(2916)'],
    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 [R7;Y_rad;XH_Rrad] for rate rule [R7radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH2]C=CCC([CH2])O(19704)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS24',
    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 = 'reaction25',
    reactants = ['C=C[CH]CC[CH]O(20570)'],
    products = ['OC1CC=CCC1(20572)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(550,'K'), Tmax=(650,'K'), comment="""Estimated using template [R6_SSSDS;C_rad_out_1H;Cpri_rad_out_2H] for rate rule [R6_SSSDS;C_rad_out_H/NonDeO;Cpri_rad_out_2H]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction26',
    reactants = ['HCOH(T)(285)', '[CH2]C=CC[CH2](18993)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS26',
    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/H2/Cs;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction27',
    reactants = ['CH2(19)', '[CH]=CCC[CH]O(21139)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    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 [Cd_pri_rad;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction28',
    reactants = ['H(3)', 'C=CC=CC[CH]O(21140)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1.35e+08,'cm^3/(mol*s)'), n=1.64, Ea=(1.58992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2557 used for Cds-CsH_Cds-CdH;HJ
Exact match found for rate rule [Cds-CsH_Cds-CdH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH2][CH]O(284)', 'butadiene13(2459)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(0.0534234,'m^3/(mol*s)'), n=2.459, Ea=(4.91982,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-CdH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction30',
    reactants = ['C=CC[CH]C[CH]O(20954)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(1.682e+10,'s^-1'), n=0.35, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 160 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction31',
    reactants = ['C=[C]CCC[CH]O(21141)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1.9054e+11,'s^-1'), n=0.853, Ea=(200.196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction32',
    reactants = ['C=CCC[CH][CH]O(21142)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(1.29711e+07,'s^-1'), n=1.52333, Ea=(124.544,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;Y_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction33',
    reactants = ['C=C[CH]CC[CH]O(20570)'],
    products = ['[CH]=CCCC[CH]O(21143)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(8.32e+10,'s^-1'), n=0.77, Ea=(268.194,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 195 used for R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH
Exact match found for rate rule [R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction34',
    reactants = ['C=CCCC[CH][O](21144)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(61085.3,'s^-1'), n=1.8624, Ea=(60.8997,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R5HJ_1;O_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction35',
    reactants = ['[CH]=C[CH]CCCO(21145)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(3.70099e+07,'s^-1'), n=1.485, Ea=(94.7468,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R6HJ_2;Cd_rad_out_singleH;Cs_H_out_H/NonDeO]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction36',
    reactants = ['C=C[CH]CC[CH]O(20570)'],
    products = ['OC1C[CH][CH]CC1(20966)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(487000,'s^-1'), n=1.17, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_linear;doublebond_intra_pri_2H;radadd_intra_csHNd] for rate rule [R6_linear;doublebond_intra_pri_2H;radadd_intra_csHO]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction37',
    reactants = ['C=C[CH]CC[CH]O(20570)'],
    products = ['C=CC=CCCO(21146)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3radExo;Y_rad_NDe;XH_Rrad] for rate rule [R3radExo;Y_rad_NDe;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction38',
    reactants = ['C=C[CH]CC[CH]O(20570)'],
    products = ['C=CCCC=CO(21147)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(6.94203e+09,'s^-1'), n=0.37, Ea=(99.6901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad_De;XH_Rrad_NDe] + [R3radExo;Y_rad;XH_Rrad_NDe] for rate rule [R3radExo;Y_rad_De;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction39',
    reactants = ['C=C[CH]CC[CH]O(20570)'],
    products = ['C=CCCCC=O(770)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(1.85329e+09,'s^-1'), n=0.137, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad_De;XH_Rrad] for rate rule [R5radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2]C(C=C)C[CH]O(20571)'],
    products = ['C=C[CH]CC[CH]O(20570)'],
    transitionState = 'TS40',
    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 = 'reaction41',
    reactants = ['C=C[CH]CC[CH]O(20570)'],
    products = ['C=CC1CCC1O(20574)'],
    transitionState = 'TS41',
    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_single] + [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_H/OneDe;Cpri_rad_out_H/NonDeO]
Euclidian distance = 2.82842712475
family: Birad_recombination"""),
)

network(
    label = '3669',
    isomers = [
        'C=C[CH]CC[CH]O(20570)',
    ],
    reactants = [
        ('CH2CHOH(42)', 'butadiene13(2459)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3669',
    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,
)

