species(
    label = 'CC=[C]CC(C)[O](19705)',
    structure = SMILES('CC=[C]CC(C)[O]'),
    E0 = (219.405,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,1685,370,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,264.049,264.049,4000],'cm^-1')),
        HinderedRotor(inertia=(0.13516,'amu*angstrom^2'), symmetry=1, barrier=(6.6872,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.34652,'amu*angstrom^2'), symmetry=1, barrier=(17.1445,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.346521,'amu*angstrom^2'), symmetry=1, barrier=(17.1445,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.346523,'amu*angstrom^2'), symmetry=1, barrier=(17.1445,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.998929,0.066046,-4.73771e-05,1.82447e-08,-2.98999e-12,26495.9,27.5358], Tmin=(100,'K'), Tmax=(1372.38,'K')), NASAPolynomial(coeffs=[10.8888,0.0372205,-1.58711e-05,2.93988e-09,-2.01976e-13,23781.4,-23.3077], Tmin=(1372.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(219.405,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CC(C)OJ) + radical(Cds_S)"""),
)

species(
    label = 'CH3CHO(37)',
    structure = SMILES('CC=O'),
    E0 = (-178.765,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,180,1305.64,1305.66,1305.67,3976.84],'cm^-1')),
        HinderedRotor(inertia=(0.136163,'amu*angstrom^2'), symmetry=1, barrier=(3.13064,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.72946,-0.00319329,4.75349e-05,-5.74586e-08,2.19311e-11,-21572.9,4.10302], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.40411,0.0117231,-4.22631e-06,6.83725e-10,-4.09849e-14,-22593.1,-3.48079], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-178.765,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CH3CHO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CH3CHCCH2(18175)',
    structure = SMILES('C=C=CC'),
    E0 = (145.615,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,540,610,2055,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.759584,'amu*angstrom^2'), symmetry=1, barrier=(17.4643,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2996.71,'J/mol'), sigma=(5.18551,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=468.08 K, Pc=48.77 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.74635,0.0218189,8.22353e-06,-2.14768e-08,8.55624e-12,17563.6,12.7381], Tmin=(100,'K'), Tmax=(1025.6,'K')), NASAPolynomial(coeffs=[6.82078,0.0192338,-7.45622e-06,1.36536e-09,-9.53195e-14,16028,-10.4333], Tmin=(1025.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(145.615,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), label="""CH3CHCCH2""", comment="""Thermo library: DFT_QCI_thermo"""),
)

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 = 'CC=[C]CC(C)=O(24694)',
    structure = SMILES('CC=[C]CC(C)=O'),
    E0 = (53.8067,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,1685,370,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,375,552.5,462.5,1710,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.0299938,'amu*angstrom^2'), symmetry=1, barrier=(18.4344,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.288868,'amu*angstrom^2'), symmetry=1, barrier=(6.64165,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.800364,'amu*angstrom^2'), symmetry=1, barrier=(18.4019,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00162443,'amu*angstrom^2'), symmetry=1, barrier=(18.4439,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.29251,0.0554164,-2.91199e-05,5.59906e-09,-1.76755e-13,6572.37,25.2988], Tmin=(100,'K'), Tmax=(1729.16,'K')), NASAPolynomial(coeffs=[17.6362,0.0269557,-1.25389e-05,2.3323e-09,-1.56392e-13,-477.124,-66.5409], Tmin=(1729.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.8067,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-O2d)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S)"""),
)

species(
    label = 'CC=C=CC(C)[O](24695)',
    structure = SMILES('CC=C=CC(C)[O]'),
    E0 = (145.585,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,2995,3025,975,1000,1300,1375,400,500,1630,1680,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,206.312,206.582],'cm^-1')),
        HinderedRotor(inertia=(0.451283,'amu*angstrom^2'), symmetry=1, barrier=(13.6531,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.451432,'amu*angstrom^2'), symmetry=1, barrier=(13.6527,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.45088,'amu*angstrom^2'), symmetry=1, barrier=(13.653,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.687205,0.0635215,-4.18663e-05,1.19959e-08,-8.5337e-13,17636.9,27.7216], Tmin=(100,'K'), Tmax=(1242.68,'K')), NASAPolynomial(coeffs=[14.5745,0.0286363,-1.16061e-05,2.11856e-09,-1.45074e-13,13427.5,-45.3434], Tmin=(1242.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(145.585,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + radical(CC(C)OJ)"""),
)

species(
    label = 'CC#CCC(C)[O](24696)',
    structure = SMILES('CC#CCC(C)[O]'),
    E0 = (141.511,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2100,2250,500,550,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,320.864,320.879,2793.19],'cm^-1')),
        HinderedRotor(inertia=(0.185971,'amu*angstrom^2'), symmetry=1, barrier=(13.5866,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.185945,'amu*angstrom^2'), symmetry=1, barrier=(13.5863,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.03953,'amu*angstrom^2'), symmetry=1, barrier=(75.9534,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.03945,'amu*angstrom^2'), symmetry=1, barrier=(75.9529,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.956172,0.0608167,-3.67368e-05,5.57931e-09,2.56702e-12,17134.8,26.6764], Tmin=(100,'K'), Tmax=(966.008,'K')), NASAPolynomial(coeffs=[11.3598,0.0309305,-1.08156e-05,1.82814e-09,-1.20972e-13,14509.3,-26.3416], Tmin=(966.008,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(141.511,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtCs) + radical(CC(C)OJ)"""),
)

species(
    label = 'C=[C][CH]C(18176)',
    structure = SMILES('[CH2][C]=CC'),
    E0 = (361.056,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.352622,'amu*angstrom^2'), symmetry=1, barrier=(8.10748,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.828631,'amu*angstrom^2'), symmetry=1, barrier=(19.0519,'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=[2.42015,0.030446,-1.69076e-05,4.64684e-09,-5.12013e-13,43485.7,14.8304], Tmin=(100,'K'), Tmax=(2065.83,'K')), NASAPolynomial(coeffs=[10.7464,0.014324,-5.20136e-06,8.69079e-10,-5.48385e-14,40045.6,-31.3799], Tmin=(2065.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(361.056,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_S) + 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 = 'CC=[C]CC=O(24131)',
    structure = SMILES('CC=[C]CC=O'),
    E0 = (108.677,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,346.917],'cm^-1')),
        HinderedRotor(inertia=(0.0130479,'amu*angstrom^2'), symmetry=1, barrier=(13.4182,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.587155,'amu*angstrom^2'), symmetry=1, barrier=(13.4999,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.583718,'amu*angstrom^2'), symmetry=1, barrier=(13.4208,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.94517,0.0403263,-1.39653e-05,-3.21076e-09,1.9131e-12,13148.7,21.3521], Tmin=(100,'K'), Tmax=(1433.43,'K')), NASAPolynomial(coeffs=[11.7345,0.0259672,-1.24992e-05,2.41377e-09,-1.67731e-13,9010.97,-34.044], Tmin=(1433.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(108.677,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(Cds_S)"""),
)

species(
    label = 'C[CH][O](176)',
    structure = SMILES('C[CH][O]'),
    E0 = (157.6,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,1642.51],'cm^-1')),
        HinderedRotor(inertia=(0.123965,'amu*angstrom^2'), symmetry=1, barrier=(2.85019,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65562,0.0114444,2.34936e-06,-4.83164e-09,1.17966e-12,18963.9,10.3625], Tmin=(100,'K'), Tmax=(1718.65,'K')), NASAPolynomial(coeffs=[6.06294,0.0136322,-6.35953e-06,1.18407e-09,-7.90642e-14,16985.9,-5.90233], Tmin=(1718.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(157.6,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CCsJOH) + radical(CCOJ)"""),
)

species(
    label = 'C#CCC(C)[O](24697)',
    structure = SMILES('C#CCC(C)[O]'),
    E0 = (183.692,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,750,770,3400,2100,2175,525,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,180,615.654],'cm^-1')),
        HinderedRotor(inertia=(0.0358963,'amu*angstrom^2'), symmetry=1, barrier=(13.6766,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.596868,'amu*angstrom^2'), symmetry=1, barrier=(13.7232,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.22885,'amu*angstrom^2'), symmetry=1, barrier=(74.2375,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.34251,0.053007,-3.86523e-05,1.16692e-08,-1.13103e-13,22193.5,21.8691], Tmin=(100,'K'), Tmax=(996.621,'K')), NASAPolynomial(coeffs=[11.4778,0.0224762,-7.97427e-06,1.3647e-09,-9.11135e-14,19669.3,-29.5222], Tmin=(996.621,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(183.692,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CC(C)OJ)"""),
)

species(
    label = 'CC=[C]C[C](C)O(24698)',
    structure = SMILES('CC=[C]C[C](C)O'),
    E0 = (165.672,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.632739,0.0791777,-9.12054e-05,6.64502e-08,-2.0767e-11,20042.2,28.4813], Tmin=(100,'K'), Tmax=(766.051,'K')), NASAPolynomial(coeffs=[7.69721,0.0422879,-1.89673e-05,3.58034e-09,-2.48328e-13,18959.9,-3.71753], Tmin=(766.051,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(165.672,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(C2CsJOH)"""),
)

species(
    label = 'CC=C[CH]C(C)[O](19707)',
    structure = SMILES('CC=C[CH]C(C)[O]'),
    E0 = (98.4794,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.201257,0.0722161,-5.24224e-05,1.92359e-08,-2.83775e-12,11990.5,27.1522], Tmin=(100,'K'), Tmax=(1596.27,'K')), NASAPolynomial(coeffs=[17.792,0.0281366,-1.10014e-05,1.93683e-09,-1.28455e-13,6374.64,-65.9393], Tmin=(1596.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(98.4794,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(C=CCJCO) + radical(CC(C)OJ)"""),
)

species(
    label = 'C[C]=CCC(C)[O](19702)',
    structure = SMILES('C[C]=CCC(C)[O]'),
    E0 = (219.405,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,1685,370,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,264.049,264.049,4000],'cm^-1')),
        HinderedRotor(inertia=(0.13516,'amu*angstrom^2'), symmetry=1, barrier=(6.6872,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.34652,'amu*angstrom^2'), symmetry=1, barrier=(17.1445,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.346521,'amu*angstrom^2'), symmetry=1, barrier=(17.1445,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.346523,'amu*angstrom^2'), symmetry=1, barrier=(17.1445,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.998929,0.066046,-4.73771e-05,1.82447e-08,-2.98999e-12,26495.9,27.5358], Tmin=(100,'K'), Tmax=(1372.38,'K')), NASAPolynomial(coeffs=[10.8888,0.0372205,-1.58711e-05,2.93988e-09,-2.01976e-13,23781.4,-23.3077], Tmin=(1372.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(219.405,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CC(C)OJ) + radical(Cds_S)"""),
)

species(
    label = 'CC=[C][CH]C(C)O(24699)',
    structure = SMILES('CC=[C][CH]C(C)O'),
    E0 = (105.96,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.601361,0.0741384,-6.13793e-05,2.74768e-08,-5.1369e-12,12866.8,26.3582], Tmin=(100,'K'), Tmax=(1245.59,'K')), NASAPolynomial(coeffs=[12.4877,0.0359675,-1.5412e-05,2.87405e-09,-1.98928e-13,9905.73,-33.5968], Tmin=(1245.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(105.96,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(C=CCJCO) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C(O)C[C]=CC(20958)',
    structure = SMILES('[CH2]C(O)C[C]=CC'),
    E0 = (200.633,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,1685,370,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,304.556,304.59],'cm^-1')),
        HinderedRotor(inertia=(0.00181611,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.136591,'amu*angstrom^2'), symmetry=1, barrier=(8.9922,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.136598,'amu*angstrom^2'), symmetry=1, barrier=(8.99317,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.136579,'amu*angstrom^2'), symmetry=1, barrier=(8.99244,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.136539,'amu*angstrom^2'), symmetry=1, barrier=(8.99238,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.741743,0.0743839,-6.95254e-05,3.74654e-08,-8.57165e-12,24245.6,29.2982], Tmin=(100,'K'), Tmax=(1027.96,'K')), NASAPolynomial(coeffs=[10.0711,0.0380812,-1.65522e-05,3.11036e-09,-2.16467e-13,22327.6,-15.968], Tmin=(1027.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(200.633,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(CJCO)"""),
)

species(
    label = 'C[CH][CH]CC(C)=O(3022)',
    structure = SMILES('C[CH][CH]CC(C)=O'),
    E0 = (88.5939,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3050,390,425,1340,1360,335,370,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,375,552.5,462.5,1710,785.244,837.921,4000],'cm^-1')),
        HinderedRotor(inertia=(0.0970954,'amu*angstrom^2'), symmetry=1, barrier=(2.23242,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0970954,'amu*angstrom^2'), symmetry=1, barrier=(2.23242,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0970954,'amu*angstrom^2'), symmetry=1, barrier=(2.23242,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0970954,'amu*angstrom^2'), symmetry=1, barrier=(2.23242,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0970954,'amu*angstrom^2'), symmetry=1, barrier=(2.23242,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.34212,0.0458583,3.8762e-05,-1.7912e-07,1.63511e-10,10705.1,26.9239], Tmin=(100,'K'), Tmax=(408.519,'K')), NASAPolynomial(coeffs=[3.53262,0.0482834,-2.18477e-05,4.16793e-09,-2.91946e-13,10490.3,20.808], Tmin=(408.519,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(88.5939,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(CCJCC=O) + radical(RCCJC)"""),
)

species(
    label = 'C=C[CH]CC(C)[O](18949)',
    structure = SMILES('[CH2]C=CCC(C)[O]'),
    E0 = (133.062,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.00337921,'amu*angstrom^2'), symmetry=1, barrier=(2.48797,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.78407,'amu*angstrom^2'), symmetry=1, barrier=(18.0273,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0243997,'amu*angstrom^2'), symmetry=1, barrier=(18.0487,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.785647,'amu*angstrom^2'), symmetry=1, barrier=(18.0636,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3875.05,'J/mol'), sigma=(6.66255,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=605.27 K, Pc=29.73 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.626354,0.06363,-3.00414e-05,-3.93113e-09,5.3218e-12,16134.1,28.6874], Tmin=(100,'K'), Tmax=(1067.39,'K')), NASAPolynomial(coeffs=[14.3891,0.0316164,-1.25427e-05,2.30899e-09,-1.61064e-13,12081.7,-43.8276], Tmin=(1067.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(133.062,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CC(C)OJ) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C([O])CC=CC(19709)',
    structure = SMILES('[CH2]C([O])CC=CC'),
    E0 = (193.152,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,365.327,365.353,365.361],'cm^-1')),
        HinderedRotor(inertia=(0.00126326,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.113996,'amu*angstrom^2'), symmetry=1, barrier=(10.7938,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.114085,'amu*angstrom^2'), symmetry=1, barrier=(10.7943,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.114022,'amu*angstrom^2'), symmetry=1, barrier=(10.7941,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.614912,0.0696612,-5.25089e-05,2.08098e-08,-3.39705e-12,23356.4,29.0806], Tmin=(100,'K'), Tmax=(1423.69,'K')), NASAPolynomial(coeffs=[13.9048,0.0323217,-1.31677e-05,2.38745e-09,-1.62067e-13,19572.3,-39.7299], Tmin=(1423.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(193.152,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CC(C)OJ) + radical(CJCO)"""),
)

species(
    label = 'C[C]=[C]CC(C)O(24700)',
    structure = SMILES('C[C]=[C]CC(C)O'),
    E0 = (226.886,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,1670,1700,300,440,3615,1277.5,1000,1380,1390,370,380,2900,435,221.59,221.597],'cm^-1')),
        HinderedRotor(inertia=(0.00343307,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.229186,'amu*angstrom^2'), symmetry=1, barrier=(7.98649,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.22919,'amu*angstrom^2'), symmetry=1, barrier=(7.98647,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.229188,'amu*angstrom^2'), symmetry=1, barrier=(7.98644,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.229194,'amu*angstrom^2'), symmetry=1, barrier=(7.98653,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.861195,0.0736906,-7.37617e-05,4.60228e-08,-1.25459e-11,27397,28.7164], Tmin=(100,'K'), Tmax=(863.213,'K')), NASAPolynomial(coeffs=[7.68953,0.0420497,-1.87805e-05,3.56118e-09,-2.48611e-13,26218.1,-3.22209], Tmin=(863.213,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(226.886,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C=[C]CC(C)O(19706)',
    structure = SMILES('[CH2]C=[C]CC(C)O'),
    E0 = (140.543,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,1685,370,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,237.751,1461.9],'cm^-1')),
        HinderedRotor(inertia=(0.425316,'amu*angstrom^2'), symmetry=1, barrier=(16.9563,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00299856,'amu*angstrom^2'), symmetry=1, barrier=(0.119628,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.427223,'amu*angstrom^2'), symmetry=1, barrier=(16.9572,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.427421,'amu*angstrom^2'), symmetry=1, barrier=(16.9564,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.189735,'amu*angstrom^2'), symmetry=1, barrier=(7.59578,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.571158,0.0705746,-5.49346e-05,2.26753e-08,-3.85037e-12,17030.7,29.5497], Tmin=(100,'K'), Tmax=(1377.63,'K')), NASAPolynomial(coeffs=[13.871,0.0319581,-1.2888e-05,2.32805e-09,-1.57934e-13,13366.2,-38.8751], Tmin=(1377.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(140.543,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Cds_S)"""),
)

species(
    label = 'CC=CCC(C)=O(3026)',
    structure = SMILES('CC=CCC(C)=O'),
    E0 = (-184.035,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.16124,0.0529964,-1.29258e-05,-1.14222e-08,5.2111e-12,-22024.5,25.2775], Tmin=(100,'K'), Tmax=(1255.61,'K')), NASAPolynomial(coeffs=[12.7424,0.0360882,-1.66024e-05,3.20671e-09,-2.25647e-13,-26508.3,-39.5045], Tmin=(1255.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-184.035,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-O2d)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH)"""),
)

species(
    label = 'CC=C=CC(C)O(24701)',
    structure = SMILES('CC=C=CC(C)O'),
    E0 = (-84.7754,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.482698,0.0679292,-4.88644e-05,1.79676e-08,-2.67233e-12,-10061.7,28.6527], Tmin=(100,'K'), Tmax=(1575.68,'K')), NASAPolynomial(coeffs=[16.1607,0.0281287,-1.09751e-05,1.9366e-09,-1.2879e-13,-15002.4,-54.1133], Tmin=(1575.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-84.7754,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cdd-CdsCds)"""),
)

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 = 'CC=[C]CC[O](19599)',
    structure = SMILES('CC=[C]CC[O]'),
    E0 = (251.172,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,180,180,2817.59],'cm^-1')),
        HinderedRotor(inertia=(0.0317839,'amu*angstrom^2'), symmetry=1, barrier=(0.730774,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.246845,'amu*angstrom^2'), symmetry=1, barrier=(5.67545,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.583167,'amu*angstrom^2'), symmetry=1, barrier=(13.4082,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3713.27,'J/mol'), sigma=(6.31777,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=580.00 K, Pc=33.41 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.19859,0.0404045,-1.85267e-05,3.38819e-09,-2.162e-13,30213.5,18.6557], Tmin=(100,'K'), Tmax=(2925.12,'K')), NASAPolynomial(coeffs=[38.9649,-0.0017181,-4.06395e-07,5.15436e-11,1.1831e-15,6385.95,-197.248], Tmin=(2925.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(251.172,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(CCOJ)"""),
)

species(
    label = 'C=[C]CC(C)[O](10500)',
    structure = SMILES('C=[C]CC(C)[O]'),
    E0 = (255.43,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,1685,370,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,362.486,362.494,362.548],'cm^-1')),
        HinderedRotor(inertia=(0.00128247,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.123099,'amu*angstrom^2'), symmetry=1, barrier=(11.4795,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.123135,'amu*angstrom^2'), symmetry=1, barrier=(11.4804,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.3389,0.0539577,-3.84707e-05,1.42832e-08,-2.18306e-12,30820.5,24.5181], Tmin=(100,'K'), Tmax=(1509.72,'K')), NASAPolynomial(coeffs=[12.0326,0.025625,-1.03206e-05,1.85265e-09,-1.24664e-13,27591.6,-31.4779], Tmin=(1509.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(255.43,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(Cds_S)"""),
)

species(
    label = 'C=C([CH]C)C(C)[O](24158)',
    structure = SMILES('[CH2]C(=CC)C(C)[O]'),
    E0 = (117.451,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,180,641.794],'cm^-1')),
        HinderedRotor(inertia=(0.0127877,'amu*angstrom^2'), symmetry=1, barrier=(3.73839,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0561695,'amu*angstrom^2'), symmetry=1, barrier=(16.4169,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.714058,'amu*angstrom^2'), symmetry=1, barrier=(16.4176,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.714083,'amu*angstrom^2'), symmetry=1, barrier=(16.4182,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3895.04,'J/mol'), sigma=(6.6861,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=608.40 K, Pc=29.57 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.55884,0.0646756,-3.09708e-05,-4.41003e-09,5.77486e-12,14259.4,28.3506], Tmin=(100,'K'), Tmax=(1059.75,'K')), NASAPolynomial(coeffs=[15.0773,0.0306369,-1.21771e-05,2.2532e-09,-1.5797e-13,10016.4,-48.0356], Tmin=(1059.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(117.451,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(CC(C)OJ) + radical(Allyl_P)"""),
)

species(
    label = 'CC=C1CC(C)O1(24653)',
    structure = SMILES('CC=C1CC(C)O1'),
    E0 = (-127.686,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.08177,0.0428264,4.83495e-05,-1.02618e-07,4.57928e-11,-15232.2,19.7891], Tmin=(100,'K'), Tmax=(919.446,'K')), NASAPolynomial(coeffs=[19.2172,0.0192738,-3.51625e-06,4.54997e-10,-3.36571e-14,-20906.5,-78.9022], Tmin=(919.446,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-127.686,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(2methyleneoxetane)"""),
)

species(
    label = 'O(4)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C[CH]C[C]=CC(24192)',
    structure = SMILES('C[CH]C[C]=CC'),
    E0 = (355.96,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,1685,370,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3025,407.5,1350,352.5,272.37,2221.18],'cm^-1')),
        HinderedRotor(inertia=(0.00227236,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148422,'amu*angstrom^2'), symmetry=1, barrier=(7.81357,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148424,'amu*angstrom^2'), symmetry=1, barrier=(7.81357,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148422,'amu*angstrom^2'), symmetry=1, barrier=(7.81357,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.25446,0.047533,-2.24803e-05,4.72442e-09,-3.81653e-13,42864.6,23.5426], Tmin=(100,'K'), Tmax=(2781.8,'K')), NASAPolynomial(coeffs=[19.681,0.022476,-8.96952e-06,1.48664e-09,-9.0685e-14,33168.8,-78.3599], Tmin=(2781.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(355.96,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(RCCJC)"""),
)

species(
    label = '[CH2]C(C)[O](1669)',
    structure = SMILES('[CH2]C(C)[O]'),
    E0 = (151.12,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,348.049],'cm^-1')),
        HinderedRotor(inertia=(0.00139827,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0820826,'amu*angstrom^2'), symmetry=1, barrier=(6.94835,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0791,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.37036,0.0302848,-1.00563e-05,-6.85438e-09,4.36738e-12,18239,16.3236], Tmin=(100,'K'), Tmax=(1040.13,'K')), NASAPolynomial(coeffs=[9.01568,0.0161204,-6.05711e-06,1.1117e-09,-7.80919e-14,16240.4,-18.9598], Tmin=(1040.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(151.12,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CJCO) + radical(CC(C)OJ)"""),
)

species(
    label = '[C]=CC(24199)',
    structure = SMILES('[C]=CC'),
    E0 = (564.071,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.40488,'amu*angstrom^2'), symmetry=1, barrier=(9.30899,'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=[3.28451,0.0144722,-2.9151e-06,-2.04635e-09,7.91551e-13,67868.8,10.0416], Tmin=(100,'K'), Tmax=(1455.86,'K')), NASAPolynomial(coeffs=[5.67821,0.0121697,-4.94658e-06,9.00486e-10,-6.07653e-14,66718.9,-3.96135], Tmin=(1455.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(564.071,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet)"""),
)

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 = (219.405,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (337.041,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (365.871,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (371.796,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (238.378,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (276.893,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (319.826,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (350.004,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (385.075,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (419.601,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (453.462,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (294.685,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (358.083,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (361.382,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (381.326,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (263.713,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (404.127,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (312.917,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (518.657,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (308.373,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (297.652,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (671.034,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (675.292,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (389.442,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (227.689,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (598.965,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (715.191,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CC=[C]CC(C)[O](19705)'],
    products = ['CH3CHO(37)', 'CH3CHCCH2(18175)'],
    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 = ['H(3)', 'CC=[C]CC(C)=O(24694)'],
    products = ['CC=[C]CC(C)[O](19705)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(0.0366254,'m^3/(mol*s)'), n=1.743, Ea=(71.4418,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsCs_O;YJ] for rate rule [CO-CsCs_O;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'CC=C=CC(C)[O](24695)'],
    products = ['CC=[C]CC(C)[O](19705)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.23e+08,'cm^3/(mol*s)'), n=1.64, Ea=(8.49352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2566 used for Cds-CsH_Ca;HJ
Exact match found for rate rule [Cds-CsH_Ca;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'CC#CCC(C)[O](24696)'],
    products = ['CC=[C]CC(C)[O](19705)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(2.02e+09,'cm^3/(mol*s)'), n=1.64, Ea=(18.4933,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2702 used for Ct-Cs_Ct-Cs;HJ
Exact match found for rate rule [Ct-Cs_Ct-Cs;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['CH3CHO(37)', 'C=[C][CH]C(18176)'],
    products = ['CC=[C]CC(C)[O](19705)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.0201871,'m^3/(mol*s)'), n=2.2105, Ea=(56.0866,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsH_O;YJ] for rate rule [CO-CsH_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH3(17)', 'CC=[C]CC=O(24131)'],
    products = ['CC=[C]CC(C)[O](19705)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(2.61258,'m^3/(mol*s)'), n=1.485, Ea=(32.0285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CsJ-HHH] for rate rule [CO-CsH_O;CsJ-HHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C[CH][O](176)', 'CH3CHCCH2(18175)'],
    products = ['CC=[C]CC(C)[O](19705)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.00429749,'m^3/(mol*s)'), n=2.45395, Ea=(16.6104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Ca;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['CH3(17)', 'C#CCC(C)[O](24697)'],
    products = ['CC=[C]CC(C)[O](19705)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(178000,'cm^3/(mol*s)'), n=2.41, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2271 used for Ct-H_Ct-Cs;CsJ-HHH
Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['CC=[C]CC(C)[O](19705)'],
    products = ['CC=[C]C[C](C)O(24698)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(4.56178e+08,'s^-1'), n=1.25272, Ea=(165.67,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_Cs2] for rate rule [R2H_S;O_rad_out;Cs_H_out_Cs2]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['CC=[C]CC(C)[O](19705)'],
    products = ['CC=C[CH]C(C)[O](19707)'],
    transitionState = 'TS10',
    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 = 'reaction11',
    reactants = ['C[C]=CCC(C)[O](19702)'],
    products = ['CC=[C]CC(C)[O](19705)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.231e+11,'s^-1'), n=0.765, Ea=(234.057,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 82 used for R2H_D;Cd_rad_out_Cs;Cd_H_out_singleNd
Exact match found for rate rule [R2H_D;Cd_rad_out_Cs;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['CC=[C]CC(C)[O](19705)'],
    products = ['CC=[C][CH]C(C)O(24699)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(223829,'s^-1'), n=2.27675, Ea=(75.2806,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;O_rad_out;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['CC=[C]CC(C)[O](19705)'],
    products = ['[CH2]C(O)C[C]=CC(20958)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(62433.6,'s^-1'), n=2.54422, Ea=(138.678,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;Y_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;O_rad_out;Cs_H_out] for rate rule [R3H_SS_Cs;O_rad_out;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['CC=[C]CC(C)[O](19705)'],
    products = ['C[CH][CH]CC(C)=O(3022)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(2.4115e+09,'s^-1'), n=1.00333, Ea=(141.977,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['CC=[C]CC(C)[O](19705)'],
    products = ['C=C[CH]CC(C)[O](18949)'],
    transitionState = 'TS15',
    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 = 'reaction16',
    reactants = ['CC=[C]CC(C)[O](19705)'],
    products = ['[CH2]C([O])CC=CC(19709)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(111300,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Cd_rad_out;Cs_H_out] for rate rule [R4H_SSS;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 2.44948974278
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C[C]=[C]CC(C)O(24700)'],
    products = ['CC=[C]CC(C)[O](19705)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(8.44313e+09,'s^-1'), n=0.985167, Ea=(177.241,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cs;XH_out] for rate rule [R5HJ_1;Cd_rad_out_Cs;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CC=[C]CC(C)[O](19705)'],
    products = ['[CH2]C=[C]CC(C)O(19706)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(4.68e+09,'s^-1'), n=0, Ea=(93.5124,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R6Hall;O_rad_out;Cs_H_out_2H] for rate rule [R6HJ_3;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 = ['C[CH][O](176)', 'C=[C][CH]C(18176)'],
    products = ['CC=[C]CC(C)[O](19705)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(7.46075e+06,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['CC=[C]CC(C)[O](19705)'],
    products = ['CC=CCC(C)=O(3026)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(2.6374e+09,'s^-1'), n=0.37, Ea=(88.9686,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad_De;XH_Rrad] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction21',
    reactants = ['CC=[C]CC(C)[O](19705)'],
    products = ['CC=C=CC(C)O(24701)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(4.00798e+09,'s^-1'), n=0.37, Ea=(78.2471,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad;XH_Rrad_De] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction22',
    reactants = ['CH2(S)(23)', 'CC=[C]CC[O](19599)'],
    products = ['CC=[C]CC(C)[O](19705)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(143764,'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 2.0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['CH2(S)(23)', 'C=[C]CC(C)[O](10500)'],
    products = ['CC=[C]CC(C)[O](19705)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(143764,'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 2.0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction21',
    reactants = ['CC=[C]CC(C)[O](19705)'],
    products = ['C=C([CH]C)C(C)[O](24158)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.74842e+09,'s^-1'), n=1.084, Ea=(170.038,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CdsJ;C] + [cCs(-HH)CJ;CJ;C] for rate rule [cCs(-HH)CJ;CdsJ;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction25',
    reactants = ['CC=[C]CC(C)[O](19705)'],
    products = ['CC=C1CC(C)O1(24653)'],
    transitionState = 'TS25',
    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;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSS;O_rad;Ypri_rad_out]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction26',
    reactants = ['O(4)', 'C[CH]C[C]=CC(24192)'],
    products = ['CC=[C]CC(C)[O](19705)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H/NonDeC;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH2]C(C)[O](1669)', '[C]=CC(24199)'],
    products = ['CC=[C]CC(C)[O](19705)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '4207',
    isomers = [
        'CC=[C]CC(C)[O](19705)',
    ],
    reactants = [
        ('CH3CHO(37)', 'CH3CHCCH2(18175)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4207',
    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,
)

