species(
    label = '[CH]=CO[C](CC)C(=C)O(12308)',
    structure = SMILES('[CH]=COC(CC)=C([CH2])O'),
    E0 = (60.8054,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.67993,0.106319,-0.000107456,5.37482e-08,-1.02874e-11,7533.55,39.3057], Tmin=(100,'K'), Tmax=(1384.91,'K')), NASAPolynomial(coeffs=[26.189,0.0187311,-4.90391e-06,6.8266e-10,-4.03634e-14,494.767,-101.764], Tmin=(1384.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(60.8054,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=C(O)CJ)"""),
)

species(
    label = 'C2H2(32)',
    structure = SMILES('C#C'),
    E0 = (217.784,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([750,770,3400,2100,584.389,584.389,2772.01],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1737.73,'J/mol'), sigma=(4.1,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.80868,0.0233616,-3.55172e-05,2.80153e-08,-8.50075e-12,26429,13.9397], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.65878,0.00488397,-1.60829e-06,2.46975e-10,-1.38606e-14,25759.4,-3.99838], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(217.784,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(87.302,'J/(mol*K)'), label="""C2H2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C=C(O)C(=O)CC(4626)',
    structure = SMILES('C=C(O)C(=O)CC'),
    E0 = (-358.468,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,332.629,332.633],'cm^-1')),
        HinderedRotor(inertia=(0.152178,'amu*angstrom^2'), symmetry=1, barrier=(11.9524,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152152,'amu*angstrom^2'), symmetry=1, barrier=(11.9478,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152157,'amu*angstrom^2'), symmetry=1, barrier=(11.9534,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152209,'amu*angstrom^2'), symmetry=1, barrier=(11.954,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4071.48,'J/mol'), sigma=(6.49965,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=635.96 K, Pc=33.65 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.785843,0.0702816,-6.54766e-05,3.23543e-08,-6.53762e-12,-42997.7,22.9463], Tmin=(100,'K'), Tmax=(1175.98,'K')), NASAPolynomial(coeffs=[12.9689,0.0288414,-1.26178e-05,2.38822e-09,-1.6711e-13,-45863,-37.8049], Tmin=(1175.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-358.468,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]C(O)=C([O])CC(4557)',
    structure = SMILES('[CH2]C(O)=C([O])CC'),
    E0 = (-184.943,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,402.631,402.631],'cm^-1')),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100034,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4303.36,'J/mol'), sigma=(7.05412,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=672.18 K, Pc=27.82 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.516209,0.0797578,-7.96062e-05,3.90546e-08,-7.19184e-12,-22064.1,30.4076], Tmin=(100,'K'), Tmax=(1528.49,'K')), NASAPolynomial(coeffs=[20.9225,0.0119894,-1.65417e-06,6.23996e-11,2.30461e-15,-27255.3,-77.6604], Tmin=(1528.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-184.943,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2][C](O)C1(C=CO1)CC(12342)',
    structure = SMILES('[CH2][C](O)C1(C=CO1)CC'),
    E0 = (81.869,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.01612,0.0900231,-3.97753e-05,-3.32621e-08,2.52476e-11,10045.9,33.2143], Tmin=(100,'K'), Tmax=(928.965,'K')), NASAPolynomial(coeffs=[28.5248,0.0148848,-2.51191e-06,3.23028e-10,-2.5685e-14,2311.06,-119.217], Tmin=(928.965,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(81.869,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cyclobutene) + radical(C2CsJOH) + radical(CJCO)"""),
)

species(
    label = 'H(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C#COC(CC)=C([CH2])O(12343)',
    structure = SMILES('C#COC(CC)=C([CH2])O'),
    E0 = (23.0358,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,750,770,3400,2100,325,375,415,465,420,450,1700,1750,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.17205,0.103415,-0.000109762,5.83502e-08,-1.20401e-11,2965.59,34.53], Tmin=(100,'K'), Tmax=(1193.51,'K')), NASAPolynomial(coeffs=[23.0876,0.0221091,-7.57616e-06,1.27119e-09,-8.3855e-14,-2825.19,-86.8001], Tmin=(1193.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(23.0358,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Ct-CtOs) + group(Ct-CtH) + radical(C=C(O)CJ)"""),
)

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 = '[CH]=COC(=C=C)CC(12344)',
    structure = SMILES('[CH]=COC(=C=C)CC'),
    E0 = (293.052,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,254.64,255.035,255.056],'cm^-1')),
        HinderedRotor(inertia=(0.34858,'amu*angstrom^2'), symmetry=1, barrier=(16.1574,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.349298,'amu*angstrom^2'), symmetry=1, barrier=(16.1607,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.348523,'amu*angstrom^2'), symmetry=1, barrier=(16.1551,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.349784,'amu*angstrom^2'), symmetry=1, barrier=(16.1618,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (109.146,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.112511,0.0808876,-7.02949e-05,3.13471e-08,-5.56744e-12,35402,31.987], Tmin=(100,'K'), Tmax=(1355.83,'K')), NASAPolynomial(coeffs=[18.2861,0.0266073,-1.02424e-05,1.8188e-09,-1.22715e-13,30413,-62.3761], Tmin=(1355.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(293.052,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(Cds_P)"""),
)

species(
    label = 'C=[C]O[C](CC)C(=C)O(9507)',
    structure = SMILES('[CH2]C(O)=C(CC)O[C]=C'),
    E0 = (53.4535,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,325,375,415,465,420,450,1700,1750,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.908638,0.098896,-9.82718e-05,5.04177e-08,-1.0187e-11,6613.38,39.257], Tmin=(100,'K'), Tmax=(1209.03,'K')), NASAPolynomial(coeffs=[20.6176,0.0276778,-9.91397e-06,1.69665e-09,-1.126e-13,1408.2,-68.6809], Tmin=(1209.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.4535,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH]=COC(CC)=C(C)[O](12345)',
    structure = SMILES('[CH]=COC(CC)=C(C)[O]'),
    E0 = (39.6936,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.745861,0.0956099,-9.04275e-05,4.43422e-08,-8.62752e-12,4952.28,36.7597], Tmin=(100,'K'), Tmax=(1247.39,'K')), NASAPolynomial(coeffs=[19.8249,0.0296457,-1.11047e-05,1.94827e-09,-1.3098e-13,-179.678,-67.0296], Tmin=(1247.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(39.6936,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(Cds_P)"""),
)

species(
    label = '[CH]=COC([CH]C)=C(C)O(12346)',
    structure = SMILES('[CH]=COC([CH]C)=C(C)O'),
    E0 = (101.791,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,325,375,415,465,420,450,1700,1750,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.846923,0.0935916,-7.18782e-05,1.52046e-08,4.052e-12,12428.8,38.1151], Tmin=(100,'K'), Tmax=(973.164,'K')), NASAPolynomial(coeffs=[23.0422,0.0237727,-7.99462e-06,1.40029e-09,-9.8078e-14,6435.65,-83.3892], Tmin=(973.164,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(101.791,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CCJCO) + radical(Cds_P)"""),
)

species(
    label = '[CH2]C(O)=C([CH]C)OC=C(12347)',
    structure = SMILES('[CH2]C(O)=C([CH]C)OC=C'),
    E0 = (13.6113,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.796867,0.0904607,-5.78684e-05,-3.77154e-09,1.21722e-11,1823.51,38.2223], Tmin=(100,'K'), Tmax=(943.105,'K')), NASAPolynomial(coeffs=[24.264,0.0210114,-6.00605e-06,9.88397e-10,-6.94616e-14,-4541.92,-89.9002], Tmin=(943.105,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(13.6113,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=C(O)CJ) + radical(CCJCO)"""),
)

species(
    label = '[CH]=[C]OC(CC)=C(C)O(12348)',
    structure = SMILES('C#CO[C](CC)[C](C)O'),
    E0 = (124.697,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2175,525,750,770,3400,2100,2750,2850,1437.5,1250,1305,750,350,360,363.333,366.667,370,300,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.28731,0.121328,-0.000161716,1.1444e-07,-3.22082e-11,15183.5,33.2473], Tmin=(100,'K'), Tmax=(870.425,'K')), NASAPolynomial(coeffs=[17.083,0.0369094,-1.62405e-05,3.02117e-09,-2.0739e-13,11985.4,-52.83], Tmin=(870.425,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(124.697,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtOs) + group(Ct-CtH) + radical(C2CsJOH) + radical(C2CsJOCs)"""),
)

species(
    label = '[CH]=COC(C[CH2])=C(C)O(12349)',
    structure = SMILES('[CH]=COC(C[CH2])=C(C)O'),
    E0 = (107.135,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.31237,0.103067,-0.000102754,5.13865e-08,-9.98672e-12,13088.3,39.0816], Tmin=(100,'K'), Tmax=(1265.28,'K')), NASAPolynomial(coeffs=[24.0663,0.0228322,-7.62964e-06,1.26346e-09,-8.26621e-14,6666.43,-89.3258], Tmin=(1265.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(107.135,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(Cds_P)"""),
)

species(
    label = '[CH2]CC(OC=C)=C([CH2])O(12350)',
    structure = SMILES('[CH2]CC(OC=C)=C([CH2])O'),
    E0 = (18.9556,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.957223,0.0964471,-7.70976e-05,1.81908e-08,3.78435e-12,2469.71,38.0877], Tmin=(100,'K'), Tmax=(955.693,'K')), NASAPolynomial(coeffs=[23.5346,0.0229423,-7.25223e-06,1.22452e-09,-8.45089e-14,-3536.18,-85.8911], Tmin=(955.693,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(18.9556,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=C(O)CJ) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C([O])=C(CC)OC=C(12351)',
    structure = SMILES('[CH2]C([O])=C(CC)OC=C'),
    E0 = (-48.4859,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.667887,0.092214,-7.58541e-05,2.52736e-08,-7.9073e-13,-5654.19,36.7632], Tmin=(100,'K'), Tmax=(989.492,'K')), NASAPolynomial(coeffs=[20.2226,0.0282239,-9.86399e-06,1.70887e-09,-1.16417e-13,-10789.9,-68.8614], Tmin=(989.492,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-48.4859,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=C(O)CJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CHCHO(47)',
    structure = SMILES('[CH]=C[O]'),
    E0 = (245.848,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.11,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.06864,0.0187233,-1.21319e-05,-3.33727e-10,2.32882e-12,29739.4,14.7866], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.96288,0.00799899,-4.30606e-06,1.11076e-09,-1.11415e-13,28725.6,-5.17392], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(245.848,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CHCHO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]C(O)=[C]CC(4618)',
    structure = SMILES('[CH2]C(O)=[C]CC'),
    E0 = (129.652,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,363.856],'cm^-1')),
        HinderedRotor(inertia=(0.133029,'amu*angstrom^2'), symmetry=1, barrier=(12.4987,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.133026,'amu*angstrom^2'), symmetry=1, barrier=(12.4985,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.133031,'amu*angstrom^2'), symmetry=1, barrier=(12.4984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.133053,'amu*angstrom^2'), symmetry=1, barrier=(12.4985,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.906588,0.0600581,-4.15031e-05,4.57085e-09,4.70951e-12,15712.2,24.2074], Tmin=(100,'K'), Tmax=(943.802,'K')), NASAPolynomial(coeffs=[15.3144,0.0182743,-5.7356e-06,9.4915e-10,-6.41253e-14,12134,-49.0174], Tmin=(943.802,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(129.652,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(O)CJ) + radical(Cds_S)"""),
)

species(
    label = 'C2H2(T)(175)',
    structure = SMILES('[CH]=[CH]'),
    E0 = (590.758,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([597.295,1198.22,1198.22,1198.22,2685.93,3758.47],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.88057,-0.000843296,2.04089e-05,-2.51937e-08,9.47543e-12,71059.3,4.72119], Tmin=(100,'K'), Tmax=(935.375,'K')), NASAPolynomial(coeffs=[4.92145,0.00358266,-9.24397e-07,1.57263e-10,-1.19532e-14,70476.2,-2.30676], Tmin=(935.375,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(590.758,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""C2H2(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH]=COC1(CC)C[C]1O(12352)',
    structure = SMILES('[CH]=COC1(CC)C[C]1O'),
    E0 = (126.376,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.17949,0.0956585,-5.74747e-05,-1.35233e-08,1.77475e-11,15402.8,33.1692], Tmin=(100,'K'), Tmax=(935.494,'K')), NASAPolynomial(coeffs=[28.1835,0.0160576,-3.51775e-06,5.30385e-10,-3.96643e-14,7898.31,-117.279], Tmin=(935.494,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(126.376,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(C2CsJOH) + radical(Cds_P)"""),
)

species(
    label = '[CH2]C1(O)C=CO[C]1CC(12353)',
    structure = SMILES('[CH2]C1(O)C=CO[C]1CC'),
    E0 = (3.30512,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.351134,0.0783049,-2.33916e-05,-4.23156e-08,2.76321e-11,570.462,30.8844], Tmin=(100,'K'), Tmax=(905.763,'K')), NASAPolynomial(coeffs=[23.8109,0.018824,-3.09142e-06,3.0309e-10,-1.83525e-14,-5743.65,-93.9852], Tmin=(905.763,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(3.30512,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(440.667,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(2,3-Dihydrofuran) + radical(C=CC(C)(O)CJ) + radical(C2CsJOC(O))"""),
)

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 = '[CH]=COC(C)=C([CH2])O(12354)',
    structure = SMILES('[CH]=COC(C)=C([CH2])O'),
    E0 = (83.4509,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,3000,3100,440,815,1455,1000,292.438,293.847],'cm^-1')),
        HinderedRotor(inertia=(0.249946,'amu*angstrom^2'), symmetry=1, barrier=(15.2762,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.252099,'amu*angstrom^2'), symmetry=1, barrier=(15.305,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.250953,'amu*angstrom^2'), symmetry=1, barrier=(15.2937,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.250529,'amu*angstrom^2'), symmetry=1, barrier=(15.315,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.250579,'amu*angstrom^2'), symmetry=1, barrier=(15.2836,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.861466,0.0925348,-9.87447e-05,5.17499e-08,-1.03323e-11,10224.1,33.45], Tmin=(100,'K'), Tmax=(1329.33,'K')), NASAPolynomial(coeffs=[23.1326,0.0141691,-3.35921e-06,4.23826e-10,-2.33469e-14,4389.8,-87.0887], Tmin=(1329.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(83.4509,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=C(O)CJ) + radical(Cds_P)"""),
)

species(
    label = 'CCC1OC=CCC=1O(12355)',
    structure = SMILES('CCC1OC=CCC=1O'),
    E0 = (-304.114,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0116304,0.0642781,2.07778e-05,-8.38252e-08,3.96693e-11,-36410.2,30.2413], Tmin=(100,'K'), Tmax=(949.407,'K')), NASAPolynomial(coeffs=[24.2176,0.0217368,-6.0792e-06,1.08839e-09,-8.40396e-14,-43694.3,-99.5246], Tmin=(949.407,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-304.114,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(444.824,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(1,4-Cyclohexadiene)"""),
)

species(
    label = '[CH]=CC([CH2])(O)C(=O)CC(12310)',
    structure = SMILES('[CH]=CC([CH2])(O)C(=O)CC'),
    E0 = (75.7866,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.21234,0.122707,-0.000180727,1.46493e-07,-4.72589e-11,9295.02,35.5746], Tmin=(100,'K'), Tmax=(831.305,'K')), NASAPolynomial(coeffs=[13.527,0.0425061,-1.92699e-05,3.58383e-09,-2.43571e-13,7165.09,-30.8824], Tmin=(831.305,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(75.7866,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=CC(O)(C=O)CJ)"""),
)

species(
    label = '[CH]=COC(CC)C([CH2])=O(12356)',
    structure = SMILES('[CH]=COC(CC)C(=C)[O]'),
    E0 = (28.2977,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.9822,0.0899542,-4.2948e-05,-2.68548e-08,2.19081e-11,3600.79,36.2989], Tmin=(100,'K'), Tmax=(940.92,'K')), NASAPolynomial(coeffs=[27.7509,0.0166324,-3.89954e-06,6.3004e-10,-4.82646e-14,-3967.75,-112.058], Tmin=(940.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.2977,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=C(C)OJ)"""),
)

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]=COC(=[C]O)CC(12357)',
    structure = SMILES('[CH]=COC(=[C]O)CC'),
    E0 = (183.424,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,3615,1277.5,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.730702,0.0878989,-8.87209e-05,4.41236e-08,-8.37557e-12,22245,36.3335], Tmin=(100,'K'), Tmax=(1406.12,'K')), NASAPolynomial(coeffs=[22.6524,0.0148069,-3.73626e-06,5.05965e-10,-2.94816e-14,16318.9,-82.1354], Tmin=(1406.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(183.424,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO) + radical(Cds_P)"""),
)

species(
    label = '[CH]=COC(=CC)C(=C)O(12358)',
    structure = SMILES('[CH]=COC(=CC)C(=C)O'),
    E0 = (13.6631,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.16011,0.104259,-0.000107978,5.31217e-08,-9.26353e-12,1837.23,33.0306], Tmin=(100,'K'), Tmax=(999.291,'K')), NASAPolynomial(coeffs=[23.1115,0.0222357,-7.56918e-06,1.28779e-09,-8.68277e-14,-3769.16,-87.8288], Tmin=(999.291,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(13.6631,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_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 = '[CH]=COC(=C)C(=C)O(12359)',
    structure = SMILES('[CH]=COC(=C)C(=C)O'),
    E0 = (49.6887,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([325,375,415,465,420,450,1700,1750,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,3615,1277.5,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.943994,'amu*angstrom^2'), symmetry=1, barrier=(21.7043,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.943273,'amu*angstrom^2'), symmetry=1, barrier=(21.6877,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.943861,'amu*angstrom^2'), symmetry=1, barrier=(21.7012,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.941466,'amu*angstrom^2'), symmetry=1, barrier=(21.6462,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (111.119,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.910831,0.0933288,-0.000103463,5.52097e-08,-1.11355e-11,6165.54,30.3315], Tmin=(100,'K'), Tmax=(1328.18,'K')), NASAPolynomial(coeffs=[24.12,0.010719,-2.00584e-06,1.87935e-10,-7.89297e-15,153.791,-95.1326], Tmin=(1328.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(49.6887,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = '[CH]=COC([CH]C)C(=C)O(12360)',
    structure = SMILES('[CH]=COC([CH]C)C(=C)O'),
    E0 = (90.3949,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,350,440,435,1725,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.14801,0.0886321,-2.64377e-05,-5.40708e-08,3.41444e-11,11080.1,37.8901], Tmin=(100,'K'), Tmax=(929.52,'K')), NASAPolynomial(coeffs=[31.999,0.00907045,1.59195e-07,-1.37729e-10,2.60541e-15,2192.83,-134.261], Tmin=(929.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(90.3949,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(CCJCO)"""),
)

species(
    label = '[CH]=[C]OC(CC)C(=C)O(12361)',
    structure = SMILES('[CH]=[C]OC(CC)C(=C)O'),
    E0 = (130.237,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.13602,0.0956506,-6.21529e-05,-5.44871e-09,1.38841e-11,15864.6,38.4787], Tmin=(100,'K'), Tmax=(948.194,'K')), NASAPolynomial(coeffs=[27.3578,0.0173846,-4.68134e-06,7.87834e-10,-5.83736e-14,8575.88,-107.413], Tmin=(948.194,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(130.237,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CJO) + radical(Cds_P)"""),
)

species(
    label = '[CH]=COC(C[CH2])C(=C)O(12362)',
    structure = SMILES('[CH]=COC(C[CH2])C(=C)O'),
    E0 = (95.7393,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3615,1277.5,1000,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.29821,0.0944977,-4.52437e-05,-3.26494e-08,2.598e-11,11725.8,37.7191], Tmin=(100,'K'), Tmax=(933.205,'K')), NASAPolynomial(coeffs=[31.2196,0.0110867,-1.13628e-06,1.10056e-10,-1.34099e-14,3219.54,-129.97], Tmin=(933.205,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(95.7393,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(RCCJ)"""),
)

species(
    label = '[CH]=COC(CC)C(=[CH])O(12363)',
    structure = SMILES('[CH]=COC(CC)C(=[CH])O'),
    E0 = (137.589,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3115,3125,620,680,785,800,1600,1700,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.41067,0.0973023,-5.14937e-05,-2.7481e-08,2.44944e-11,16763,36.7395], Tmin=(100,'K'), Tmax=(931.561,'K')), NASAPolynomial(coeffs=[31.6935,0.0105024,-8.44663e-07,4.7823e-11,-8.65187e-15,8193.83,-133.511], Tmin=(931.561,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(137.589,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C(O)[C](CC)OC=C(12364)',
    structure = SMILES('[CH]C(O)=C(CC)OC=C'),
    E0 = (25.4771,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.964104,0.0951519,-6.31858e-05,6.21734e-09,6.68998e-12,3255.4,36.7452], Tmin=(100,'K'), Tmax=(982.58,'K')), NASAPolynomial(coeffs=[22.1578,0.0310325,-1.11112e-05,1.9667e-09,-1.36589e-13,-2736.99,-81.7693], Tmin=(982.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(25.4771,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'CC[C]1OC=CC[C]1O(12365)',
    structure = SMILES('CCC1O[CH][CH]CC=1O'),
    E0 = (-39.5526,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.161989,0.0668977,1.91156e-05,-9.10423e-08,4.55554e-11,-4584.32,30.0765], Tmin=(100,'K'), Tmax=(918.349,'K')), NASAPolynomial(coeffs=[26.5258,0.0150026,-1.22309e-06,2.05164e-11,-4.82677e-15,-12199.5,-111.177], Tmin=(918.349,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-39.5526,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(444.824,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(3,4-Dihydro-2H-pyran) + radical(CCsJOC(O)) + radical(CCJCO)"""),
)

species(
    label = 'C=COC(=CC)C(=C)O(12366)',
    structure = SMILES('C=COC(=CC)C(=C)O'),
    E0 = (-233.433,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.4461,0.104872,-0.000105249,5.29865e-08,-1.0336e-11,-27866.8,33.6601], Tmin=(100,'K'), Tmax=(1287.85,'K')), NASAPolynomial(coeffs=[24.6529,0.0221486,-6.964e-06,1.107e-09,-7.06879e-14,-34451.4,-98.3202], Tmin=(1287.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-233.433,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH]=COC([CH2])(C)C(=C)O(12367)',
    structure = SMILES('[CH]=COC([CH2])(C)C(=C)O'),
    E0 = (75.9631,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,3000,3100,440,815,1455,1000,180,180,180,180,1574.87,1600,2911.49,3200],'cm^-1')),
        HinderedRotor(inertia=(0.148964,'amu*angstrom^2'), symmetry=1, barrier=(3.42497,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148964,'amu*angstrom^2'), symmetry=1, barrier=(3.42497,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148964,'amu*angstrom^2'), symmetry=1, barrier=(3.42497,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148964,'amu*angstrom^2'), symmetry=1, barrier=(3.42497,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148964,'amu*angstrom^2'), symmetry=1, barrier=(3.42497,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148964,'amu*angstrom^2'), symmetry=1, barrier=(3.42497,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.23699,0.125704,-0.0001378,7.03067e-08,-1.31825e-11,9425.55,40.9372], Tmin=(100,'K'), Tmax=(1529.12,'K')), NASAPolynomial(coeffs=[33.7422,0.00580444,2.54121e-06,-7.86828e-10,6.05587e-14,824.772,-144.315], Tmin=(1529.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(75.9631,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CJC(C)OC) + radical(Cds_P)"""),
)

species(
    label = 'C=C(O)C1(C=CO1)CC(12368)',
    structure = SMILES('C=C(O)C1(C=CO1)CC'),
    E0 = (-226.86,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.537455,0.0669691,4.10605e-05,-1.24961e-07,5.91571e-11,-27091.3,28.8458], Tmin=(100,'K'), Tmax=(933.43,'K')), NASAPolynomial(coeffs=[32.7582,0.00806657,1.0858e-06,-2.56055e-10,4.63495e-15,-36956.9,-149.043], Tmin=(933.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-226.86,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(440.667,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsOs) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclobutene)"""),
)

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 = (60.8054,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (114.361,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (249.938,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (321.424,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (65.8945,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (166.242,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (263.381,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (520.191,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (99.0282,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (185.829,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (162.782,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (132.35,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (178.956,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (375.501,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (405.815,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (292.022,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (99.2982,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (503.325,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (69.0061,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (203.919,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (200.479,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (564.987,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (225.956,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (257.813,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (197.455,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (251.897,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (195.215,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (164.399,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (273.569,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (252.014,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (79.7631,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (78.5874,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (233.281,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (69.0897,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    products = ['C2H2(32)', 'C=C(O)C(=O)CC(4626)'],
    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 = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    products = ['[CH2][C](O)C1(C=CO1)CC(12342)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(5.41e+10,'s^-1'), n=0.21, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R5_DS_D;doublebond_intra;radadd_intra_cdsingleH]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C#COC(CC)=C([CH2])O(12343)'],
    products = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(4278.27,'m^3/(mol*s)'), n=1.383, Ea=(15.1097,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_Ct;HJ] for rate rule [Ct-O_Ct;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['OH(5)', '[CH]=COC(=C=C)CC(12344)'],
    products = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(41610,'cm^3/(mol*s)'), n=2.487, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 214 used for Ca_Cds-HH;OJ_pri
Exact match found for rate rule [Ca_Cds-HH;OJ_pri]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from -7.6 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction5',
    reactants = ['C2H2(32)', '[CH2]C(O)=C([O])CC(4557)'],
    products = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Ct-H_Ct-H;OJ_sec] for rate rule [Ct-H_Ct-H;O_rad/OneDe]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    products = ['C=[C]O[C](CC)C(=C)O(9507)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(1.08e+06,'s^-1'), n=1.99, Ea=(105.437,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 17 used for R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd
Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    products = ['[CH]=COC(CC)=C(C)[O](12345)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(5.4947e+07,'s^-1'), n=1.58167, Ea=(202.575,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_2Cd;C_rad_out_2H;XH_out] for rate rule [R3H_SS_2Cd;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]=COC([CH]C)=C(C)O(12346)'],
    products = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(3e+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_H/NonDeC;Cs_H_out] for rate rule [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    products = ['[CH2]C(O)=C([CH]C)OC=C(12347)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(315594,'s^-1'), n=1.73223, Ea=(38.2227,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5H;Cd_rad_out_singleH;Cs_H_out] + [R5H_RSSR;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R5H_DSSS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC]
Euclidian distance = 3.60555127546
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH]=[C]OC(CC)=C(C)O(12348)'],
    products = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(770185,'s^-1'), n=1.81245, Ea=(61.132,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5H_RSMS;Cd_rad_out;Cs_H_out_2H] + [R5H_SSMS;Y_rad_out;Cs_H_out_2H] for rate rule [R5H_SSMS;Cd_rad_out;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH]=COC(C[CH2])=C(C)O(12349)'],
    products = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(121000,'s^-1'), n=1.9, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 92 used for R5H_SSMS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R5H_SSMS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    products = ['[CH2]CC(OC=C)=C([CH2])O(12350)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(2.17493e+06,'s^-1'), n=1.01509, Ea=(71.5445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_RSSSR;Y_rad_out;Cs_H_out_2H] for rate rule [R6H_DSSSS;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 3.60555127546
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    products = ['[CH2]C([O])=C(CC)OC=C(12351)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(173703,'s^-1'), n=1.89007, Ea=(118.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;Cd_rad_out_singleH;XH_out] + [R6H_RSSMS;Y_rad_out;XH_out] for rate rule [R6H_RSSMS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 3.16227766017
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['CHCHO(47)', '[CH2]C(O)=[C]CC(4618)'],
    products = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.63841e+06,'m^3/(mol*s)'), n=0.151, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/OneDe;Y_rad] for rate rule [O_rad/OneDe;Cd_rad]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction15',
    reactants = ['C2H2(T)(175)', '[CH2]C(O)=C([O])CC(4557)'],
    products = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(3.27681e+06,'m^3/(mol*s)'), n=0.151, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;O_rad/OneDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    products = ['[CH]=COC1(CC)C[C]1O(12352)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(3.473e+12,'s^-1'), n=0.247, Ea=(231.216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_secNd;radadd_intra_cs] for rate rule [R3_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    products = ['[CH2]C1(O)C=CO[C]1CC(12353)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.11283e+10,'s^-1'), n=0.41, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5_DS_D;doublebond_intra;radadd_intra_cdsingleH] + [R5_DS_D;doublebond_intra_secNd;radadd_intra_cdsingle] for rate rule [R5_DS_D;doublebond_intra_secNd;radadd_intra_cdsingleH]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CH2(S)(23)', '[CH]=COC(C)=C([CH2])O(12354)'],
    products = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.87e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.146, Ea=(0.0118826,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 6 used for carbene;C_pri/Cd
Exact match found for rate rule [carbene;C_pri/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    products = ['CCC1OC=CCC=1O(12355)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(2.53377e+11,'s^-1'), n=0.0685, Ea=(8.20064,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad_out;Cpri_rad_out_2H] for rate rule [R6;CdsingleH_rad_out;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    products = ['[CH]=CC([CH2])(O)C(=O)CC(12310)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(4235.27,'s^-1'), n=2.8, Ea=(143.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_CH2CH3;R_O] for rate rule [R_ROR;R1_doublebond;R2_doublebond_CH2CH3;R_O_C]
Euclidian distance = 2.0
family: ketoenol"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    products = ['[CH]=COC(CC)C([CH2])=O(12356)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1290.48,'s^-1'), n=2.90375, Ea=(139.674,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond;R_O_H]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction22',
    reactants = ['CH2(19)', '[CH]=COC(=[C]O)CC(12357)'],
    products = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    transitionState = 'TS22',
    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_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['H(3)', '[CH]=COC(=CC)C(=C)O(12358)'],
    products = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(25.3411,'m^3/(mol*s)'), n=1.79231, Ea=(0.501101,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-OneDe;HJ] for rate rule [Cds-CsH_Cds-CdOs;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C2H2(T)(175)', 'C=C(O)C(=O)CC(4626)'],
    products = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.278e+07,'cm^3/(mol*s)'), n=2.09, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Od_CO-CdCs;YJ] for rate rule [Od_CO-CdCs;CJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction25',
    reactants = ['CH3(17)', '[CH]=COC(=C)C(=C)O(12359)'],
    products = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(0.0251059,'m^3/(mol*s)'), n=2.34905, Ea=(11.5788,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-OneDe;CsJ-HHH] for rate rule [Cds-HH_Cds-CdOs;CsJ-HHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH]=COC([CH]C)C(=C)O(12360)'],
    products = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.41e+08,'s^-1'), n=1.52, Ea=(161.502,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH]=[C]OC(CC)C(=C)O(12361)'],
    products = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(2.3012e-19,'s^-1'), n=9.03667, Ea=(64.9775,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;Y_rad_out;Cs_H_out_OneDe] for rate rule [R3H_SS_O;Cd_rad_out;Cs_H_out_Cd]
Euclidian distance = 1.73205080757
family: intra_H_migration"""),
)

reaction(
    label = 'reaction28',
    reactants = ['[CH]=COC(C[CH2])C(=C)O(12362)'],
    products = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(5.14e-16,'s^-1'), n=8.15, Ea=(68.6594,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_2H;Cs_H_out_OneDe] for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_Cd]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH]=COC(CC)C(=[CH])O(12363)'],
    products = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(6.04e+10,'s^-1'), n=0.59, Ea=(135.98,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;Cs_H_out_NonDe] for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_NDMustO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    products = ['[CH]=C(O)[C](CC)OC=C(12364)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(1.456e+11,'s^-1'), n=0.86, Ea=(191.209,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cd_H_out_singleH] for rate rule [R6HJ_3;Cd_rad_out_singleH;Cd_H_out_singleH]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    products = ['CC[C]1OC=CC[C]1O(12365)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1.77977e+08,'s^-1'), n=0.665, Ea=(18.9577,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6_linear;doublebond_intra;radadd_intra_cdsingleH] + [R6_linear;doublebond_intra_secNd_2H;radadd_intra] for rate rule [R6_linear;doublebond_intra_secNd_2H;radadd_intra_cdsingleH]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction32',
    reactants = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    products = ['C=COC(=CC)C(=C)O(12366)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(2.14e+09,'s^-1'), n=0.137, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_De] for rate rule [R5radEndo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH]=COC([CH2])(C)C(=C)O(12367)'],
    products = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    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 = ['[CH]=CO[C](CC)C(=C)O(12308)'],
    products = ['C=C(O)C1(C=CO1)CC(12368)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSD;C_rad_out_OneDe/Cs;CdsinglepriH_rad_out]
Euclidian distance = 3.74165738677
family: Birad_recombination"""),
)

network(
    label = '2236',
    isomers = [
        '[CH]=CO[C](CC)C(=C)O(12308)',
    ],
    reactants = [
        ('C2H2(32)', 'C=C(O)C(=O)CC(4626)'),
        ('C2H2(32)', '[CH2]C(O)=C([O])CC(4557)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '2236',
    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,
)

