species(
    label = '[CH2]C=CCC1(O)CO[C]1CC(19840)',
    structure = SMILES('[CH2]C=CCC1(O)CO[C]1CC'),
    E0 = (5.64199,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,3150,900,1100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.69004,0.117406,-9.75285e-05,3.83829e-08,-3.65542e-12,890.493,41.4051], Tmin=(100,'K'), Tmax=(927.406,'K')), NASAPolynomial(coeffs=[19.0822,0.0474328,-1.60863e-05,2.64964e-09,-1.72113e-13,-3806.1,-61.7924], Tmin=(927.406,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.64199,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Oxetane) + radical(Allyl_P) + radical(C2CsJOCs)"""),
)

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 = 'CCC1OCC=1O(3474)',
    structure = SMILES('CCC1OCC=1O'),
    E0 = (-274.176,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2750,3150,900,1100,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4129.74,'J/mol'), sigma=(6.71856,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=645.06 K, Pc=30.9 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.829143,0.0463633,3.51866e-05,-9.43311e-08,4.38647e-11,-32840,22.4006], Tmin=(100,'K'), Tmax=(930.832,'K')), NASAPolynomial(coeffs=[23.6091,0.00832506,3.35504e-08,-7.60831e-11,-2.88049e-15,-39673.9,-99.7951], Tmin=(930.832,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-274.176,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene)"""),
)

species(
    label = '[CH2][CH]C1CC2(O)COC12CC(23222)',
    structure = SMILES('[CH2][CH]C1CC2(O)COC12CC'),
    E0 = (114.688,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.70802,0.109605,-7.95042e-05,2.896e-08,-4.23939e-12,14012.4,40.0257], Tmin=(100,'K'), Tmax=(1604.56,'K')), NASAPolynomial(coeffs=[25.0351,0.0429369,-1.7181e-05,3.06577e-09,-2.04925e-13,5430.25,-101.64], Tmin=(1604.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(114.688,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(586.17,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + polycyclic(s2_4_4_ane) + 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=CCC1(O)COC1=CC(23223)',
    structure = SMILES('[CH2]C=CCC1(O)COC1=CC'),
    E0 = (-117.195,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,3150,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (153.198,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.53608,0.0989766,-2.47753e-05,-5.51715e-08,3.37932e-11,-13874.9,38.1303], Tmin=(100,'K'), Tmax=(924.25,'K')), NASAPolynomial(coeffs=[28.2027,0.0291871,-7.12669e-06,1.06625e-09,-7.36375e-14,-21888.4,-116.613], Tmin=(924.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-117.195,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(561.227,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(2methyleneoxetane) + radical(Allyl_P)"""),
)

species(
    label = 'C=C=CCC1(O)CO[C]1CC(23224)',
    structure = SMILES('C=C=CCC1(O)CO[C]1CC'),
    E0 = (30.7471,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,540,610,2055,2750,3150,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (153.198,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.77129,0.12102,-0.000120522,6.7489e-08,-1.52466e-11,3910.87,40.4661], Tmin=(100,'K'), Tmax=(1076.13,'K')), NASAPolynomial(coeffs=[18.4561,0.0458331,-1.57199e-05,2.56289e-09,-1.63268e-13,-442.55,-58.6034], Tmin=(1076.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(30.7471,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(561.227,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(Oxetane) + radical(C2CsJOCs)"""),
)

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

species(
    label = '[CH2]C=CCC1(O)COC1=C(23225)',
    structure = SMILES('[CH2]C=CCC1(O)COC1=C'),
    E0 = (-81.1689,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,3150,900,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (139.172,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.8672,0.0831131,-3.06002e-06,-7.53664e-08,4.14455e-11,-9564.82,33.2316], Tmin=(100,'K'), Tmax=(913.396,'K')), NASAPolynomial(coeffs=[28.1109,0.0195309,-2.63022e-06,2.17181e-10,-1.54176e-14,-17499.9,-118.405], Tmin=(913.396,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-81.1689,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(490.554,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(2methyleneoxetane) + radical(Allyl_P)"""),
)

species(
    label = 'OH(5)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.4858,0.00133397,-4.70043e-06,5.64379e-09,-2.06318e-12,3411.96,1.99788], Tmin=(100,'K'), Tmax=(1005.25,'K')), NASAPolynomial(coeffs=[2.88225,0.00103869,-2.35652e-07,1.40229e-11,6.34581e-16,3669.56,5.59053], Tmin=(1005.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH2]C=CCC1COC=1CC(23226)',
    structure = SMILES('[CH2]C=CCC1COC=1CC'),
    E0 = (99.4271,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,2750,3150,900,1100,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (137.199,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.755551,0.0807594,4.42575e-06,-6.87224e-08,3.32717e-11,12150.9,36.5322], Tmin=(100,'K'), Tmax=(975.825,'K')), NASAPolynomial(coeffs=[24.1949,0.0351286,-1.25025e-05,2.32736e-09,-1.70381e-13,4584.54,-97.0472], Tmin=(975.825,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(99.4271,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C=CCC1(O)COC1[CH]C(22454)',
    structure = SMILES('[CH2]C=CCC1(O)COC1[CH]C'),
    E0 = (24.8402,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2950,3150,900,1000,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,3025,407.5,1350,352.5,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.40249,0.101535,-3.82913e-05,-3.26517e-08,2.39334e-11,3198.11,42.2312], Tmin=(100,'K'), Tmax=(918.08,'K')), NASAPolynomial(coeffs=[23.1882,0.0397934,-1.15879e-05,1.81868e-09,-1.19885e-13,-3230.37,-84.7227], Tmin=(918.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(24.8402,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Oxetane) + radical(Allyl_P) + radical(CCJCO)"""),
)

species(
    label = 'C[C]=CCC1(O)CO[C]1CC(23227)',
    structure = SMILES('C[C]=CCC1(O)CO[C]1CC'),
    E0 = (91.9846,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.67108,0.123883,-0.000128707,7.82667e-08,-1.95111e-11,11268.1,41.5313], Tmin=(100,'K'), Tmax=(971.297,'K')), NASAPolynomial(coeffs=[15.5037,0.0531531,-1.94771e-05,3.29476e-09,-2.14184e-13,7931.71,-40.8269], Tmin=(971.297,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(91.9846,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Oxetane) + radical(C2CsJOCs) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C=CCC1(O)[CH]OC1CC(22452)',
    structure = SMILES('[CH2]C=CCC1(O)[CH]OC1CC'),
    E0 = (5.39419,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,3150,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.15305,0.128371,-0.000116388,5.49009e-08,-9.95728e-12,931.056,45.4756], Tmin=(100,'K'), Tmax=(1524.22,'K')), NASAPolynomial(coeffs=[27.496,0.0329582,-7.74774e-06,9.35407e-10,-4.82954e-14,-6671.9,-109.598], Tmin=(1524.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.39419,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Oxetane) + radical(Allyl_P) + radical(CCsJOCs)"""),
)

species(
    label = 'C=C[CH]CC1([O])COC1CC(21376)',
    structure = SMILES('[CH2]C=CCC1([O])COC1CC'),
    E0 = (53.8541,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2950,3150,900,1000,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (154.206,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4643.18,'J/mol'), sigma=(8.00853,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=725.25 K, Pc=20.51 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.40104,0.103056,-4.58481e-05,-1.95752e-08,1.75226e-11,6685.98,39.7894], Tmin=(100,'K'), Tmax=(937.403,'K')), NASAPolynomial(coeffs=[21.4703,0.0444257,-1.4378e-05,2.38524e-09,-1.59695e-13,686.116,-78.2044], Tmin=(937.403,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.8541,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(586.17,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Oxetane) + radical(CC(C)2OJ) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C=C[CH]C1(O)COC1CC(22451)',
    structure = SMILES('[CH2]C=C[CH]C1(O)COC1CC'),
    E0 = (-58.1451,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.81517,0.110707,-5.47006e-05,-1.92337e-08,1.9637e-11,-6768.02,38.4147], Tmin=(100,'K'), Tmax=(924.42,'K')), NASAPolynomial(coeffs=[24.7718,0.0400381,-1.20339e-05,1.92294e-09,-1.27612e-13,-13579.5,-98.0179], Tmin=(924.42,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-58.1451,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Oxetane) + radical(C=CCJCO) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C=CCC1(O)COC1C[CH2](22457)',
    structure = SMILES('[CH2]C=CCC1(O)COC1C[CH2]'),
    E0 = (30.1845,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2950,3150,900,1000,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.55381,0.107417,-5.71656e-05,-1.1119e-08,1.57095e-11,3843.92,42.0641], Tmin=(100,'K'), Tmax=(921.5,'K')), NASAPolynomial(coeffs=[22.4055,0.0418148,-1.28862e-05,2.06711e-09,-1.35952e-13,-2202.14,-80.4131], Tmin=(921.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(30.1845,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Oxetane) + radical(Allyl_P) + radical(RCCJ)"""),
)

species(
    label = 'CC=[C]CC1(O)CO[C]1CC(23228)',
    structure = SMILES('CC=[C]CC1(O)CO[C]1CC'),
    E0 = (91.9846,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,3150,900,1100,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3010,987.5,1337.5,450,1655,1685,370,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.67108,0.123883,-0.000128707,7.82667e-08,-1.95111e-11,11268.1,41.5313], Tmin=(100,'K'), Tmax=(971.297,'K')), NASAPolynomial(coeffs=[15.5037,0.0531531,-1.94771e-05,3.29476e-09,-2.14184e-13,7931.71,-40.8269], Tmin=(971.297,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(91.9846,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Oxetane) + radical(C2CsJOCs) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C=[C]CC1(O)COC1CC(22455)',
    structure = SMILES('[CH2]C=[C]CC1(O)COC1CC'),
    E0 = (62.78,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,1685,370,2750,2950,3150,900,1000,1100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.62344,0.11128,-7.15245e-05,5.9875e-09,9.10793e-12,7764.57,41.001], Tmin=(100,'K'), Tmax=(922.621,'K')), NASAPolynomial(coeffs=[21.4255,0.0436034,-1.39289e-05,2.25792e-09,-1.47822e-13,2138.82,-75.7795], Tmin=(922.621,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(62.78,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Oxetane) + radical(Cds_S) + radical(Allyl_P)"""),
)

species(
    label = 'CC=C[CH]C1(O)CO[C]1CC(23229)',
    structure = SMILES('CC=C[CH]C1(O)CO[C]1CC'),
    E0 = (-28.9405,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.05708,0.12566,-0.00012035,6.43125e-08,-1.38911e-11,-3256.22,39.6375], Tmin=(100,'K'), Tmax=(1122.01,'K')), NASAPolynomial(coeffs=[19.6757,0.0481813,-1.677e-05,2.76775e-09,-1.78034e-13,-8133.08,-67.7124], Tmin=(1122.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-28.9405,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Oxetane) + radical(C=CCJCO) + radical(C2CsJOCs)"""),
)

species(
    label = '[CH2][C]=CCC1(O)COC1CC(22458)',
    structure = SMILES('[CH2][C]=CCC1(O)COC1CC'),
    E0 = (62.78,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,1685,370,2750,2950,3150,900,1000,1100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.62344,0.11128,-7.15245e-05,5.9875e-09,9.10793e-12,7764.57,41.001], Tmin=(100,'K'), Tmax=(922.621,'K')), NASAPolynomial(coeffs=[21.4255,0.0436034,-1.39289e-05,2.25792e-09,-1.47822e-13,2138.82,-75.7795], Tmin=(922.621,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(62.78,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Oxetane) + radical(Cds_S) + radical(Allyl_P)"""),
)

species(
    label = 'CC=CCC1([O])CO[C]1CC(22459)',
    structure = SMILES('CC=CCC1([O])CO[C]1CC'),
    E0 = (83.0588,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,3150,900,1100,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.47235,0.115956,-0.000104118,5.40958e-08,-1.16466e-11,10190.4,40.4031], Tmin=(100,'K'), Tmax=(1110.39,'K')), NASAPolynomial(coeffs=[15.901,0.0533725,-1.95769e-05,3.33924e-09,-2.19164e-13,6332.1,-45.2329], Tmin=(1110.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(83.0588,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(586.17,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Oxetane) + radical(C2CsJOCs) + radical(CC(C)2OJ)"""),
)

species(
    label = 'CC=CCC1(O)[CH]O[C]1CC(23230)',
    structure = SMILES('CC=CCC1(O)[CH]O[C]1CC'),
    E0 = (34.5988,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.90061,0.125775,-0.000120889,5.92312e-08,-9.614e-12,4377.59,41.3314], Tmin=(100,'K'), Tmax=(872.398,'K')), NASAPolynomial(coeffs=[19.3103,0.0465603,-1.57015e-05,2.55059e-09,-1.63179e-13,-9.71549,-62.0378], Tmin=(872.398,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(34.5988,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Oxetane) + radical(CCsJOCs) + radical(C2CsJOCs)"""),
)

species(
    label = 'C[CH][C]1OCC1(O)CC=CC(23231)',
    structure = SMILES('C[CH][C]1OCC1(O)CC=CC'),
    E0 = (54.0449,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3025,407.5,1350,352.5,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,3150,900,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.73081,0.117524,-0.000107644,5.58287e-08,-1.17667e-11,6713.64,43.763], Tmin=(100,'K'), Tmax=(1146.92,'K')), NASAPolynomial(coeffs=[18.3426,0.047515,-1.60827e-05,2.60681e-09,-1.65628e-13,2109.15,-55.8313], Tmin=(1146.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(54.0449,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Oxetane) + radical(C2CsJOCs) + radical(CCJCO)"""),
)

species(
    label = '[CH2]C[C]1OCC1(O)CC=CC(23232)',
    structure = SMILES('[CH2]C[C]1OCC1(O)CC=CC'),
    E0 = (59.3892,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,3150,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.68471,0.121045,-0.000118136,6.63289e-08,-1.52179e-11,7350.95,42.89], Tmin=(100,'K'), Tmax=(1053.54,'K')), NASAPolynomial(coeffs=[16.8219,0.0507803,-1.80937e-05,3.02278e-09,-1.9554e-13,3451.5,-47.3587], Tmin=(1053.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(59.3892,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Oxetane) + radical(RCCJ) + radical(C2CsJOCs)"""),
)

species(
    label = 'CC[C]1OC[C]1O(3468)',
    structure = SMILES('CC[C]1OC[C]1O'),
    E0 = (28.3384,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2750,3150,900,1100,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.796463,0.0704813,-7.93574e-05,5.36594e-08,-1.4466e-11,3523.56,25.5318], Tmin=(100,'K'), Tmax=(1032.13,'K')), NASAPolynomial(coeffs=[9.25965,0.0300685,-9.56005e-06,1.42913e-09,-8.37405e-14,2182.09,-13.6012], Tmin=(1032.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.3384,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(C2CsJOCs) + radical(C2CsJOH)"""),
)

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 = '[CH2]C1(O)CO[C]1CC(5536)',
    structure = SMILES('[CH2]C1(O)CO[C]1CC'),
    E0 = (21.9628,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,3000,3100,440,815,1455,1000,2750,3150,900,1100,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.374319,0.0932485,-0.000104802,6.63946e-08,-1.66078e-11,2801.53,29.4653], Tmin=(100,'K'), Tmax=(1067.99,'K')), NASAPolynomial(coeffs=[14.2877,0.0319309,-9.68778e-06,1.4077e-09,-8.12172e-14,34.9453,-40.525], Tmin=(1067.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(21.9628,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(C2CsJOCs) + radical(CJC(C)2O)"""),
)

species(
    label = 'CC[C]1OCC1(O)CC1[CH]C1(23233)',
    structure = SMILES('CC[C]1OCC1(O)CC1[CH]C1'),
    E0 = (118.074,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.21718,0.104067,-6.3969e-05,6.62474e-09,6.86302e-12,14398.5,41.0121], Tmin=(100,'K'), Tmax=(933.948,'K')), NASAPolynomial(coeffs=[18.0838,0.0478017,-1.60009e-05,2.6492e-09,-1.74126e-13,9641.99,-56.9487], Tmin=(933.948,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(118.074,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(586.17,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane) + ring(Cyclopropane) + radical(cyclopropane) + radical(C2CsJOCs)"""),
)

species(
    label = '[CH2]C1[CH]CC2(O)COC12CC(23199)',
    structure = SMILES('[CH2]C1[CH]CC2(O)COC12CC'),
    E0 = (31.9485,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.22618,0.0993708,-5.10934e-05,3.17083e-10,5.63472e-12,4043.84,36.5296], Tmin=(100,'K'), Tmax=(1091.98,'K')), NASAPolynomial(coeffs=[19.5574,0.0499377,-1.98642e-05,3.64175e-09,-2.52563e-13,-2087,-72.8564], Tmin=(1091.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(31.9485,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + polycyclic(s2_4_5_ane) + radical(Cs_S) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C=CCC(O)=C(CC)O[CH2](23234)',
    structure = SMILES('[CH2]C=CCC(O)=C(CC)O[CH2]'),
    E0 = (-72.8732,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,200,800,1066.67,1333.33,1600],'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),
        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 = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.21413,0.116949,-7.21022e-05,-2.12705e-09,1.24519e-11,-8523.28,46.1671], Tmin=(100,'K'), Tmax=(980.696,'K')), NASAPolynomial(coeffs=[28.726,0.0341911,-1.19616e-05,2.15544e-09,-1.53425e-13,-16680.7,-113.148], Tmin=(980.696,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-72.8732,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(573.699,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(C=COCJ) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C(O)(C[CH]C=C)C(=O)CC(19809)',
    structure = SMILES('[CH2]C=CCC([CH2])(O)C(=O)CC'),
    E0 = (-80.0934,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,180,180,180,431.394,712.751,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.155923,'amu*angstrom^2'), symmetry=1, barrier=(3.58497,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155923,'amu*angstrom^2'), symmetry=1, barrier=(3.58497,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155923,'amu*angstrom^2'), symmetry=1, barrier=(3.58497,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155923,'amu*angstrom^2'), symmetry=1, barrier=(3.58497,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155923,'amu*angstrom^2'), symmetry=1, barrier=(3.58497,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155923,'amu*angstrom^2'), symmetry=1, barrier=(3.58497,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155923,'amu*angstrom^2'), symmetry=1, barrier=(3.58497,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155923,'amu*angstrom^2'), symmetry=1, barrier=(3.58497,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (154.206,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4713.9,'J/mol'), sigma=(7.86321,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=736.30 K, Pc=22 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.28638,0.141016,-0.000157743,9.51904e-08,-2.31948e-11,-9408.87,43.6005], Tmin=(100,'K'), Tmax=(994.152,'K')), NASAPolynomial(coeffs=[20.0925,0.0509721,-2.18793e-05,4.08028e-09,-2.82779e-13,-13858.4,-64.2329], Tmin=(994.152,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-80.0934,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(573.699,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(CJC(C)(C=O)O)"""),
)

species(
    label = 'C=C=CCC1(O)COC1CC(22464)',
    structure = SMILES('C=C=CCC1(O)COC1CC'),
    E0 = (-149.957,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.55454,0.108864,-6.45083e-05,-1.24568e-09,1.1625e-11,-17823.4,39.0529], Tmin=(100,'K'), Tmax=(924.847,'K')), NASAPolynomial(coeffs=[21.5328,0.0432859,-1.37388e-05,2.22987e-09,-1.46614e-13,-23559.7,-78.4512], Tmin=(924.847,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-149.957,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(586.17,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(Oxetane)"""),
)

species(
    label = 'CC=CCC1(O)COC1=CC(23235)',
    structure = SMILES('CC=CCC1(O)COC1=CC'),
    E0 = (-268.694,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.54718,0.101624,-3.39776e-05,-4.07479e-08,2.7208e-11,-32097.9,37.8887], Tmin=(100,'K'), Tmax=(931.974,'K')), NASAPolynomial(coeffs=[25.9855,0.0351108,-1.00671e-05,1.62128e-09,-1.10955e-13,-39473.3,-105.037], Tmin=(931.974,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-268.694,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(586.17,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(2methyleneoxetane)"""),
)

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

species(
    label = '[CH2]C=CCC1(O)CO[C]1C(23236)',
    structure = SMILES('[CH2]C=CCC1(O)CO[C]1C'),
    E0 = (29.4222,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,3150,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (140.18,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.922727,0.101127,-7.80742e-05,2.24115e-08,2.18198e-12,3722.66,36.4101], Tmin=(100,'K'), Tmax=(889.548,'K')), NASAPolynomial(coeffs=[17.777,0.0396884,-1.26633e-05,2.01084e-09,-1.28301e-13,-500.252,-56.6531], Tmin=(889.548,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(29.4222,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(511.34,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Oxetane) + radical(C2CsJOCs) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C=CCC1(CC)OC[C]1O(20191)',
    structure = SMILES('[CH2]C=CCC1(CC)OC[C]1O'),
    E0 = (1.566,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,3150,900,1100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (154.206,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4643.18,'J/mol'), sigma=(8.00853,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=725.25 K, Pc=20.51 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.41242,0.123258,-0.000111058,5.40826e-08,-1.04338e-11,434.283,43.4774], Tmin=(100,'K'), Tmax=(1333.26,'K')), NASAPolynomial(coeffs=[23.6251,0.0401983,-1.20497e-05,1.79518e-09,-1.07952e-13,-6069.38,-87.9803], Tmin=(1333.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(1.566,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Oxetane) + radical(Allyl_P) + radical(C2CsJOH)"""),
)

species(
    label = '[CH2]C=CC[C](O)C1(CC)CO1(23237)',
    structure = SMILES('[CH2]C=CC[C](O)C1(CC)CO1'),
    E0 = (7.09785,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,3150,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,360,370,350,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.12778,0.128142,-0.000119481,5.44202e-08,-7.54615e-12,1080.49,42.0881], Tmin=(100,'K'), Tmax=(901.816,'K')), NASAPolynomial(coeffs=[21.3589,0.0445887,-1.48073e-05,2.39741e-09,-1.53914e-13,-3994.23,-73.4439], Tmin=(901.816,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(7.09785,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(577.856,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Ethylene_oxide) + radical(C2CsJOH) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C=CCC1(O)COC1([CH2])C(23238)',
    structure = SMILES('[CH2]C=CCC1(O)COC1([CH2])C'),
    E0 = (17.4646,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,3150,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2850,1437.5,1250,1305,750,350,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.00911,0.13384,-0.000131109,6.7526e-08,-1.34714e-11,2370.2,43.0156], Tmin=(100,'K'), Tmax=(1347.41,'K')), NASAPolynomial(coeffs=[26.7896,0.0346887,-8.82963e-06,1.13724e-09,-6.1193e-14,-4689.69,-106.031], Tmin=(1347.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(17.4646,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsOs) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Oxetane) + radical(Allyl_P) + radical(CJC(C)OC)"""),
)

species(
    label = 'CCC12CC=CCC1(O)CO2(22596)',
    structure = SMILES('CCC12CC=CCC1(O)CO2'),
    E0 = (-254.314,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.19096,0.0968384,-4.02231e-05,-1.19422e-08,9.87159e-12,-30385.3,32.2714], Tmin=(100,'K'), Tmax=(1079.56,'K')), NASAPolynomial(coeffs=[20.3293,0.0497904,-2.02721e-05,3.78601e-09,-2.66103e-13,-36936.7,-82.0211], Tmin=(1079.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-254.314,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(594.485,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_6_ene_2)"""),
)

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]=CCC1(O)CO[C]1CC(23239)',
    structure = SMILES('[CH]=CCC1(O)CO[C]1CC'),
    E0 = (137.265,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3615,1277.5,1000,2750,3150,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.18,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.0116,0.106508,-9.70089e-05,4.322e-08,-5.25277e-12,16693.2,37.2929], Tmin=(100,'K'), Tmax=(862.517,'K')), NASAPolynomial(coeffs=[16.8167,0.041218,-1.37052e-05,2.20733e-09,-1.40606e-13,12970.9,-49.8311], Tmin=(862.517,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(137.265,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(511.34,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Oxetane) + radical(C2CsJOCs) + radical(Cds_P)"""),
)

species(
    label = 'C=CC=CC1(O)CO[C]1CC(23240)',
    structure = SMILES('C=CC=CC1(O)CO[C]1CC'),
    E0 = (-41.672,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,3150,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (153.198,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.4025,0.119012,-0.000108428,5.27839e-08,-9.99481e-12,-4762.88,43.6931], Tmin=(100,'K'), Tmax=(1435.46,'K')), NASAPolynomial(coeffs=[23.8314,0.0348035,-8.82783e-06,1.13709e-09,-6.12692e-14,-11150.2,-88.3678], Tmin=(1435.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-41.672,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(561.227,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Oxetane) + radical(C2CsJOCs)"""),
)

species(
    label = 'C=CC[CH]C1(O)CO[C]1CC(23241)',
    structure = SMILES('C=CC[CH]C1(O)CO[C]1CC'),
    E0 = (66.2902,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,2750,3150,900,1100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.55667,0.114639,-9.34613e-05,3.56415e-08,-2.92851e-12,8179.85,43.5808], Tmin=(100,'K'), Tmax=(924.93,'K')), NASAPolynomial(coeffs=[18.5025,0.0473955,-1.60433e-05,2.6409e-09,-1.71493e-13,3634.84,-56.138], Tmin=(924.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(66.2902,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Oxetane) + radical(C2CsJOCs) + radical(CCJCO)"""),
)

species(
    label = 'C=[C]CCC1(O)CO[C]1CC(23242)',
    structure = SMILES('C=[C]CCC1(O)CO[C]1CC'),
    E0 = (104.23,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,3150,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.77871,0.124401,-0.000126764,7.43654e-08,-1.77777e-11,12746.3,42.3541], Tmin=(100,'K'), Tmax=(1013.99,'K')), NASAPolynomial(coeffs=[16.8043,0.0510932,-1.83183e-05,3.06435e-09,-1.98106e-13,8977.8,-47.5561], Tmin=(1013.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(104.23,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Oxetane) + radical(Cds_S) + radical(C2CsJOCs)"""),
)

species(
    label = '[CH]=CCCC1(O)CO[C]1CC(23243)',
    structure = SMILES('[CH]=CCCC1(O)CO[C]1CC'),
    E0 = (113.484,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.9357,0.124728,-0.00012368,6.91785e-08,-1.56405e-11,13867.7,42.8443], Tmin=(100,'K'), Tmax=(1074.27,'K')), NASAPolynomial(coeffs=[18.6636,0.0480268,-1.65825e-05,2.71617e-09,-1.73571e-13,9441.86,-58.0114], Tmin=(1074.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(113.484,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Oxetane) + radical(Cds_P) + radical(C2CsJOCs)"""),
)

species(
    label = 'C=CCCC1([O])CO[C]1CC(22472)',
    structure = SMILES('C=CCCC1([O])CO[C]1CC'),
    E0 = (95.3041,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,2750,3150,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.63588,0.117118,-0.000104346,5.28879e-08,-1.10078e-11,11671.1,41.4273], Tmin=(100,'K'), Tmax=(1152.52,'K')), NASAPolynomial(coeffs=[17.4338,0.0509329,-1.82053e-05,3.05966e-09,-1.99076e-13,7275.55,-53.2794], Tmin=(1152.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(95.3041,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(586.17,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Oxetane) + radical(C2CsJOCs) + radical(CC(C)2OJ)"""),
)

species(
    label = 'C=CCCC1(O)[CH]O[C]1CC(23244)',
    structure = SMILES('C=CCCC1(O)[CH]O[C]1CC'),
    E0 = (46.8442,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,1000,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.9697,0.12582,-0.000117209,5.2976e-08,-6.83913e-12,5854.22,42.0172], Tmin=(100,'K'), Tmax=(879.474,'K')), NASAPolynomial(coeffs=[20.4588,0.0447635,-1.46963e-05,2.35678e-09,-1.50158e-13,1098.87,-67.9135], Tmin=(879.474,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(46.8442,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Oxetane) + radical(C2CsJOCs) + radical(CCsJOCs)"""),
)

species(
    label = 'C=CCCC1(O)CO[C]1[CH]C(23245)',
    structure = SMILES('C=CCCC1(O)CO[C]1[CH]C'),
    E0 = (66.2902,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,3150,900,1100,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.55667,0.114639,-9.34613e-05,3.56415e-08,-2.92851e-12,8179.85,43.5808], Tmin=(100,'K'), Tmax=(924.93,'K')), NASAPolynomial(coeffs=[18.5025,0.0473955,-1.60433e-05,2.6409e-09,-1.71493e-13,3634.84,-56.138], Tmin=(924.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(66.2902,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Oxetane) + radical(C2CsJOCs) + radical(CCJCO)"""),
)

species(
    label = '[CH2]C[C]1OCC1(O)CCC=C(23246)',
    structure = SMILES('[CH2]C[C]1OCC1(O)CCC=C'),
    E0 = (71.6345,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,3150,900,1100,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.82944,0.121994,-0.000117659,6.42694e-08,-1.42441e-11,8830.83,43.8463], Tmin=(100,'K'), Tmax=(1093.06,'K')), NASAPolynomial(coeffs=[18.2522,0.0485068,-1.68147e-05,2.76452e-09,-1.77185e-13,4440.67,-54.8234], Tmin=(1093.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(71.6345,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Oxetane) + radical(RCCJ) + radical(C2CsJOCs)"""),
)

species(
    label = '[CH]=C[CH]CC1(O)COC1CC(22476)',
    structure = SMILES('[CH]C=CCC1(O)COC1CC'),
    E0 = (44.1234,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,2750,2950,3150,900,1000,1100,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.59959,0.109216,-5.53409e-05,-9.88894e-09,1.40425e-11,5521.18,41.2694], Tmin=(100,'K'), Tmax=(931.101,'K')), NASAPolynomial(coeffs=[20.2677,0.050242,-1.66664e-05,2.75426e-09,-1.81906e-13,-66.7083,-70.8063], Tmin=(931.101,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(44.1234,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Oxetane) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'CCC12C[CH][CH]CC1(O)CO2(23174)',
    structure = SMILES('CCC12C[CH][CH]CC1(O)CO2'),
    E0 = (-10.1614,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.301195,0.0914529,-5.09421e-05,1.35126e-08,-1.44059e-12,-1065.87,33.6142], Tmin=(100,'K'), Tmax=(2065.31,'K')), NASAPolynomial(coeffs=[21.8108,0.0486269,-1.98381e-05,3.47238e-09,-2.25237e-13,-10199.4,-89.1008], Tmin=(2065.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-10.1614,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(594.485,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + polycyclic(s2_4_6_ane) + radical(cyclohexane) + radical(cyclohexane)"""),
)

species(
    label = 'C=CC=CC1(O)COC1CC(22477)',
    structure = SMILES('C=CC=CC1(O)COC1CC'),
    E0 = (-222.376,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.36296,0.0972016,-1.87787e-05,-5.95873e-08,3.55923e-11,-26533.1,39.324], Tmin=(100,'K'), Tmax=(905.528,'K')), NASAPolynomial(coeffs=[25.4782,0.03476,-8.31372e-06,1.15382e-09,-7.3789e-14,-33695.2,-100.211], Tmin=(905.528,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-222.376,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(586.17,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Oxetane)"""),
)

species(
    label = 'C=CCCC1(O)COC1=CC(23247)',
    structure = SMILES('C=CCCC1(O)COC1=CC'),
    E0 = (-256.448,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.59989,0.101462,-2.95105e-05,-4.81239e-08,3.05092e-11,-30622,38.5166], Tmin=(100,'K'), Tmax=(929.188,'K')), NASAPolynomial(coeffs=[27.0879,0.033395,-9.10968e-06,1.43894e-09,-9.88968e-14,-38346.1,-110.655], Tmin=(929.188,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-256.448,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(586.17,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(2methyleneoxetane)"""),
)

species(
    label = '[CH2]C(C=C)C1(O)CO[C]1CC(19927)',
    structure = SMILES('[CH2]C(C=C)C1(O)CO[C]1CC'),
    E0 = (63.4986,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,2750,3150,900,1100,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.56872,0.116783,-9.53157e-05,3.15792e-08,1.13121e-12,7843.21,42.6735], Tmin=(100,'K'), Tmax=(854.918,'K')), NASAPolynomial(coeffs=[18.7837,0.0461603,-1.45699e-05,2.27434e-09,-1.42616e-13,3464.21,-57.5833], Tmin=(854.918,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(63.4986,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Oxetane) + radical(C2CsJOCs) + radical(Isobutyl)"""),
)

species(
    label = 'C=CC1CC2(O)COC12CC(22597)',
    structure = SMILES('C=CC1CC2(O)COC12CC'),
    E0 = (-156.249,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.39074,0.099688,-4.06201e-05,-1.78083e-08,1.34605e-11,-18582,35.0224], Tmin=(100,'K'), Tmax=(1037.15,'K')), NASAPolynomial(coeffs=[22.5232,0.0458007,-1.81375e-05,3.38454e-09,-2.39797e-13,-25604.6,-91.1622], Tmin=(1037.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-156.249,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsOs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + polycyclic(s2_4_4_ane)"""),
)

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 = (5.64199,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (114.688,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (98.8442,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (254.338,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (50.3815,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (74.1369,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (148.474,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (179.23,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (213.373,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (166.729,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (208.034,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (132.417,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (167.839,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (253.906,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (168.07,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (424.042,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (127.214,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (170.191,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (95.3923,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (220.402,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (181.858,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (303.052,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (398.616,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (231.578,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (56.6868,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (52.6468,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (106.332,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (14.01,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (40.16,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (449.284,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (162.96,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (164.416,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (174.783,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (13.1732,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (518.828,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (171.71,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (129.713,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (191.392,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (304.426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (273.836,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (197.888,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (136.643,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (164.405,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (161.329,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (180.103,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (25.3068,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (69.0421,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS48',
    E0 = (66.31,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS49',
    E0 = (223.434,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS50',
    E0 = (13.9263,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    products = ['butadiene13(2459)', 'CCC1OCC=1O(3474)'],
    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 = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    products = ['[CH2][CH]C1CC2(O)COC12CC(23222)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(102000,'s^-1'), n=1.8, Ea=(109.046,'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_csNdNd]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 107.3 to 109.0 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[CH2]C=CCC1(O)COC1=CC(23223)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(137.12,'m^3/(mol*s)'), n=1.63155, Ea=(4.2466,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds;HJ] for rate rule [Cds-CsH_Cds-OsCs;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C=C=CCC1(O)CO[C]1CC(23224)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS4',
    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 = 'reaction5',
    reactants = ['[CH2][CH]C=C(2458)', 'CCC1OCC=1O(3474)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.0159803,'m^3/(mol*s)'), n=2.4588, Ea=(49.8438,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;CsJ-CdHH] for rate rule [Cds-OsCs_Cds;CsJ-CdHH]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH3(17)', '[CH2]C=CCC1(O)COC1=C(23225)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.0179592,'m^3/(mol*s)'), n=2.37505, Ea=(19.1183,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds;CsJ-HHH] for rate rule [Cds-HH_Cds-OsCs;CsJ-HHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['OH(5)', '[CH2]C=CCC1COC=1CC(23226)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(3.97392e-05,'m^3/(mol*s)'), n=2.98423, Ea=(20.6751,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsCs_Cds;OJ] for rate rule [Cds-CsCs_Cds-OsCs;OJ_pri]
Euclidian distance = 1.41421356237
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]C=CCC1(O)COC1[CH]C(22454)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(7.25e+10,'s^-1'), n=0.6, Ea=(154.39,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_NonDe] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_NDMustO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    products = ['C[C]=CCC1(O)CO[C]1CC(23227)'],
    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 = ['[CH2]C=CCC1(O)[CH]OC1CC(22452)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.79377e+09,'s^-1'), n=0.886, Ea=(161.335,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2] for rate rule [R3H_SS_O;C_rad_out_H/NonDeC;Cs_H_out_Cs2]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C=C[CH]CC1([O])COC1CC(21376)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(3e+08,'s^-1'), n=1.23, Ea=(154.18,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS;O_rad_out;Cs_H_out_NDMustO] for rate rule [R3H_SS_23cy4;O_rad_out;Cs_H_out_NDMustO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    products = ['[CH2]C=C[CH]C1(O)COC1CC(22451)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.28e+07,'s^-1'), n=1.56, Ea=(126.775,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_NonDe;Cs_H_out_H/Cd] for rate rule [R3H_SS_12cy4;C_rad_out_NDMustO;Cs_H_out_H/Cd]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]C=CCC1(O)COC1C[CH2](22457)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(2.25e+10,'s^-1'), n=0.66, Ea=(137.654,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_NonDe] for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_NDMustO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['CC=[C]CC1(O)CO[C]1CC(23228)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS14',
    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 = 'reaction15',
    reactants = ['[CH2]C=[C]CC1(O)COC1CC(22455)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.14964e+10,'s^-1'), n=0.69, Ea=(105.291,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;Y_rad_out;Cs_H_out_NDMustO] for rate rule [R4H_SSS;Cd_rad_out_Cd;Cs_H_out_NDMustO]
Euclidian distance = 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    products = ['CC=C[CH]C1(O)CO[C]1CC(23229)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(2e+10,'s^-1'), n=0, Ea=(418.4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4H_SDS;C_rad_out_single;Cs_H_out_H/(NonDeC/Cs)] for rate rule [R4H_SDS;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2][C]=CCC1(O)COC1CC(22458)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(3.27788e+07,'s^-1'), n=1.05812, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cs_H_out_NDMustO] for rate rule [R5H_DSSS;Cd_rad_out;Cs_H_out_NDMustO]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CC=CCC1([O])CO[C]1CC(22459)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.32924e+07,'s^-1'), n=0.9625, Ea=(87.1318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6H;O_rad_out;Cs_H_out_2H] + [R6H_RSSMS;Y_rad_out;Cs_H_out_2H] for rate rule [R6H_RSSMS;O_rad_out;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['CC=CCC1(O)[CH]O[C]1CC(23230)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(138.3,'s^-1'), n=3.21, Ea=(60.7935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H;C_rad_out_1H;Cs_H_out] for rate rule [R6H_RSSMS;C_rad_out_H/NonDeO;Cs_H_out_2H]
Euclidian distance = 1.73205080757
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C[CH][C]1OCC1(O)CC=CC(23231)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(2.16947e+06,'s^-1'), n=2.08442, Ea=(166.357,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;C_rad_out_H/NonDeC;Cs_H_out_2H] for rate rule [R7HJ_1;C_rad_out_H/NonDeC;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH2]C[C]1OCC1(O)CC=CC(23232)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(561236,'s^-1'), n=1.72042, Ea=(122.469,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;C_rad_out_2H;Cs_H_out_2H] + [R8Hall;C_rad_out_2H;Cs_H_out] for rate rule [R8Hall;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH2][CH]C=C(2458)', 'CC[C]1OC[C]1O(3468)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS22',
    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 = 'reaction23',
    reactants = ['[CH]=C[CH2](2461)', '[CH2]C1(O)CO[C]1CC(5536)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS23',
    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 = 'reaction24',
    reactants = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    products = ['CC[C]1OCC1(O)CC1[CH]C1(23233)'],
    transitionState = 'TS24',
    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 = 'reaction25',
    reactants = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    products = ['[CH2]C1[CH]CC2(O)COC12CC(23199)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.07e+06,'s^-1'), n=1.38, Ea=(51.0448,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_CsCs_RR_D;doublebond_intra_pri;radadd_intra_csNdNd]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2]C=CCC(O)=C(CC)O[CH2](23234)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(3.82e+08,'s^-1'), n=0.91, Ea=(125.52,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_secNd;radadd_intra_cs2H] for rate rule [R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH2]C(O)(C[CH]C=C)C(=O)CC(19809)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(7.01137e+09,'s^-1'), n=0.572544, Ea=(186.425,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4_S;multiplebond_intra;radadd_intra_cs2H] + [R4_S_CO;carbonyl_intra;radadd_intra] for rate rule [R4_S_CO;carbonyl_intra_Nd;radadd_intra_cs2H]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction28',
    reactants = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    products = ['C=C=CCC1(O)COC1CC(22464)'],
    transitionState = 'TS28',
    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 = 'reaction29',
    reactants = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    products = ['CC=CCC1(O)COC1=CC(23235)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;Y_rad;XH_Rrad_NDe] for rate rule [R7radEndo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction30',
    reactants = ['CH2(S)(23)', '[CH2]C=CCC1(O)CO[C]1C(23236)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(215646,'m^3/(mol*s)'), n=0.444, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    products = ['[CH2]C=CCC1(CC)OC[C]1O(20191)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction32',
    reactants = ['[CH2]C=CC[C](O)C1(CC)CO1(23237)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH2]C=CCC1(O)COC1([CH2])C(23238)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 2 used for cCs(-R!HR!H)CJ;CsJ-HH;CH3
Exact match found for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;CH3]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction34',
    reactants = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    products = ['CCC12CC=CCC1(O)CO2(22596)'],
    transitionState = 'TS34',
    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_single;Cpri_rad_out_2H] for rate rule [R6_SSSDS;C_rad_out_NDMustO;Cpri_rad_out_2H]
Euclidian distance = 3.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction35',
    reactants = ['CH2(19)', '[CH]=CCC1(O)CO[C]1CC(23239)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS35',
    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 = 'reaction36',
    reactants = ['H(3)', 'C=CC=CC1(O)CO[C]1CC(23240)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS36',
    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 = 'reaction37',
    reactants = ['butadiene13(2459)', 'CC[C]1OC[C]1O(3468)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS37',
    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 = 'reaction38',
    reactants = ['C=CC[CH]C1(O)CO[C]1CC(23241)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS38',
    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 = 'reaction39',
    reactants = ['C=[C]CCC1(O)CO[C]1CC(23242)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS39',
    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 = 'reaction40',
    reactants = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    products = ['[CH]=CCCC1(O)CO[C]1CC(23243)'],
    transitionState = 'TS40',
    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 = 'reaction41',
    reactants = ['C=CCCC1([O])CO[C]1CC(22472)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(657459,'s^-1'), n=1.87237, Ea=(102.584,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R4H_SSS;O_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction42',
    reactants = ['C=CCCC1(O)[CH]O[C]1CC(23244)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS42',
    kinetics = Arrhenius(A=(68986.4,'s^-1'), n=2.2775, Ea=(89.7991,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_1H;Cs_H_out_H/Cd] for rate rule [R4H_SSS;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 = 'reaction43',
    reactants = ['C=CCCC1(O)CO[C]1[CH]C(23245)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(3.86164e+06,'s^-1'), n=1.64667, Ea=(98.1149,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;C_rad_out_H/NonDeC;Cs_H_out_H/Cd] for rate rule [R5HJ_1;C_rad_out_H/NonDeC;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction44',
    reactants = ['[CH2]C[C]1OCC1(O)CCC=C(23246)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(145265,'s^-1'), n=1.9475, Ea=(89.6945,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;C_rad_out_2H;Cs_H_out_H/Cd] for rate rule [R6HJ_2;C_rad_out_2H;Cs_H_out_H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction45',
    reactants = ['[CH]=C[CH]CC1(O)COC1CC(22476)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(6.04e+10,'s^-1'), n=0.59, Ea=(135.98,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_NonDe] for rate rule [R6HJ_2;Cd_rad_out_singleH;Cs_H_out_NDMustO]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction46',
    reactants = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    products = ['CCC12C[CH][CH]CC1(O)CO2(23174)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(33000,'s^-1'), n=1.42, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [R6_linear;doublebond_intra_pri_2H;radadd_intra_csNdNd]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction47',
    reactants = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    products = ['C=CC=CC1(O)COC1CC(22477)'],
    transitionState = 'TS47',
    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 = 'reaction48',
    reactants = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    products = ['C=CCCC1(O)COC1=CC(23247)'],
    transitionState = 'TS48',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_De;XH_Rrad_NDe] for rate rule [R5radEndo;Y_rad_De;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction49',
    reactants = ['[CH2]C(C=C)C1(O)CO[C]1CC(19927)'],
    products = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    transitionState = 'TS49',
    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 = 'reaction50',
    reactants = ['[CH2]C=CCC1(O)CO[C]1CC(19840)'],
    products = ['C=CC1CC2(O)COC12CC(22597)'],
    transitionState = 'TS50',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_NDMustO;Cpri_rad_out_H/OneDe]
Euclidian distance = 3.60555127546
family: Birad_recombination"""),
)

network(
    label = '3991',
    isomers = [
        '[CH2]C=CCC1(O)CO[C]1CC(19840)',
    ],
    reactants = [
        ('butadiene13(2459)', 'CCC1OCC=1O(3474)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3991',
    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,
)

