species(
    label = 'C=C([CH]C)C[CH]O(24160)',
    structure = SMILES('[CH2]C(=CC)C[CH]O'),
    E0 = (80.3672,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,343.677,348.639],'cm^-1')),
        HinderedRotor(inertia=(0.107308,'amu*angstrom^2'), symmetry=1, barrier=(9.32096,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00139584,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.109037,'amu*angstrom^2'), symmetry=1, barrier=(9.34266,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.111929,'amu*angstrom^2'), symmetry=1, barrier=(9.32684,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.27745,'amu*angstrom^2'), symmetry=1, barrier=(23.2868,'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=[0.526776,0.0775024,-7.27417e-05,3.82677e-08,-8.39424e-12,9790.1,27.646], Tmin=(100,'K'), Tmax=(1080.01,'K')), NASAPolynomial(coeffs=[11.6786,0.0362,-1.53781e-05,2.85856e-09,-1.97816e-13,7381.27,-27.0135], Tmin=(1080.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(80.3672,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(CCsJOH)"""),
)

species(
    label = 'CH2CHOH(42)',
    structure = SMILES('C=CO'),
    E0 = (-138.725,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1277.5,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(1.72808,'amu*angstrom^2'), symmetry=1, barrier=(39.7321,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.11,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.28758,0.0197013,1.96383e-06,-1.9439e-08,1.02617e-11,-16537.3,14.1333], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[7.49818,0.0103957,-3.66891e-06,5.85206e-10,-3.47374e-14,-18164.3,-13.8388], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-138.725,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CH2CHOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '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 = '[CH2]C1([CH]C)CC1O(25078)',
    structure = SMILES('[CH2]C1([CH]C)CC1O'),
    E0 = (176.7,'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=[0.901683,0.0539388,-8.77553e-07,-3.60859e-08,1.70174e-11,21376.1,28.4235], Tmin=(100,'K'), Tmax=(1012.85,'K')), NASAPolynomial(coeffs=[15.3866,0.0288784,-1.13686e-05,2.15324e-09,-1.55236e-13,16793.1,-49.7823], Tmin=(1012.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(176.7,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(Neopentyl) + radical(Cs_S)"""),
)

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

species(
    label = '[CH2]C(=CC)CC=O(25180)',
    structure = SMILES('[CH2]C(=CC)CC=O'),
    E0 = (-16.7202,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.00900634,'amu*angstrom^2'), symmetry=1, barrier=(4.65546,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.882428,'amu*angstrom^2'), symmetry=1, barrier=(20.2888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0393988,'amu*angstrom^2'), symmetry=1, barrier=(20.2861,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.882624,'amu*angstrom^2'), symmetry=1, barrier=(20.2933,'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=[1.0349,0.0545872,-1.66781e-05,-1.06814e-08,5.69357e-12,-1895.54,25.1694], Tmin=(100,'K'), Tmax=(1193.31,'K')), NASAPolynomial(coeffs=[13.8439,0.0324109,-1.48972e-05,2.90203e-09,-2.06322e-13,-6430.65,-45.0835], Tmin=(1193.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-16.7202,'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-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C(C=CO)=CC(25181)',
    structure = SMILES('[CH2]C(C=CO)=CC'),
    E0 = (-36.9884,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3615,1277.5,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180],'cm^-1')),
        HinderedRotor(inertia=(1.03418,'amu*angstrom^2'), symmetry=1, barrier=(23.7779,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.03471,'amu*angstrom^2'), symmetry=1, barrier=(23.7901,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.03451,'amu*angstrom^2'), symmetry=1, barrier=(23.7854,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.03556,'amu*angstrom^2'), symmetry=1, barrier=(23.8096,'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=[0.148046,0.0658451,-9.90048e-06,-5.14876e-08,2.97159e-11,-4292.48,24.3679], Tmin=(100,'K'), Tmax=(921.16,'K')), NASAPolynomial(coeffs=[24.0798,0.0111357,-9.46492e-07,2.70608e-11,-4.69191e-15,-10789.3,-100.457], Tmin=(921.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-36.9884,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(Allyl_P)"""),
)

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 = '[CH2][CH]O(284)',
    structure = SMILES('[CH2][CH]O'),
    E0 = (143.484,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.217851,'amu*angstrom^2'), symmetry=1, barrier=(5.00882,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0197382,'amu*angstrom^2'), symmetry=1, barrier=(14.867,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.84769,0.0229973,-1.85068e-05,7.77211e-09,-1.30725e-12,17300.5,13.0245], Tmin=(100,'K'), Tmax=(1418.34,'K')), NASAPolynomial(coeffs=[7.97636,0.00853337,-3.21015e-06,5.82141e-10,-3.99268e-14,15845.7,-13.5107], Tmin=(1418.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(143.484,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CJCO) + radical(CCsJOH)"""),
)

species(
    label = '[CH2]C(=CC)CC[O](25182)',
    structure = SMILES('[CH2]C(=CC)CC[O]'),
    E0 = (125.774,'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=[1.3798,0.0633476,-4.41879e-05,1.80092e-08,-3.44831e-12,15216.6,25.8996], Tmin=(100,'K'), Tmax=(1104.7,'K')), NASAPolynomial(coeffs=[6.09549,0.0462725,-2.10027e-05,4.01732e-09,-2.81856e-13,14174.8,2.67956], Tmin=(1104.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(125.774,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(CCOJ) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C([CH]CO)=CC(25183)',
    structure = SMILES('[CH2]C([CH]CO)=CC'),
    E0 = (16.986,'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=[0.256078,0.0765281,-6.25728e-05,2.68053e-08,-4.67529e-12,2182.42,26.2644], Tmin=(100,'K'), Tmax=(1354.87,'K')), NASAPolynomial(coeffs=[15.4764,0.0315926,-1.28236e-05,2.32593e-09,-1.58342e-13,-1941.87,-51.7874], Tmin=(1354.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(16.986,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(C=CCJCO) + radical(Allyl_P)"""),
)

species(
    label = 'CC=C(C)[CH][CH]O(25184)',
    structure = SMILES('C[CH]C(C)=C[CH]O'),
    E0 = (13.6696,'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=[0.898275,0.0555079,-6.75525e-06,-2.83966e-08,1.40436e-11,1766.84,27.0205], Tmin=(100,'K'), Tmax=(1017.05,'K')), NASAPolynomial(coeffs=[14.2483,0.0310714,-1.21115e-05,2.24928e-09,-1.59411e-13,-2400.37,-44.7479], Tmin=(1017.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(13.6696,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(Allyl_S) + radical(C=CCJO)"""),
)

species(
    label = 'C[C]=C(C)C[CH]O(25185)',
    structure = SMILES('C[C]=C(C)C[CH]O'),
    E0 = (166.71,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,1685,370,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,246.102,248.227],'cm^-1')),
        HinderedRotor(inertia=(0.160581,'amu*angstrom^2'), symmetry=1, barrier=(7.06516,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160554,'amu*angstrom^2'), symmetry=1, barrier=(7.04964,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161872,'amu*angstrom^2'), symmetry=1, barrier=(7.1072,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160638,'amu*angstrom^2'), symmetry=1, barrier=(7.09107,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.166865,'amu*angstrom^2'), symmetry=1, barrier=(7.06167,'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=[0.339112,0.0864921,-0.000113198,9.12096e-08,-3.04427e-11,20176.7,28.5095], Tmin=(100,'K'), Tmax=(804.286,'K')), NASAPolynomial(coeffs=[8.04806,0.0420247,-1.88368e-05,3.52116e-09,-2.41433e-13,19134.8,-5.77057], Tmin=(804.286,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(166.71,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(CCsJOH) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C(=[C]C)CCO(25186)',
    structure = SMILES('[CH2]C(=[C]C)CCO'),
    E0 = (137.911,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,180,4000],'cm^-1')),
        HinderedRotor(inertia=(0.606065,'amu*angstrom^2'), symmetry=1, barrier=(13.9346,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.077148,'amu*angstrom^2'), symmetry=1, barrier=(1.77379,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.16503,'amu*angstrom^2'), symmetry=1, barrier=(49.7783,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0874144,'amu*angstrom^2'), symmetry=1, barrier=(13.9137,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.606196,'amu*angstrom^2'), symmetry=1, barrier=(13.9376,'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=[0.794718,0.0729685,-6.48633e-05,3.32664e-08,-7.30121e-12,16700.2,27.6107], Tmin=(100,'K'), Tmax=(1062.75,'K')), NASAPolynomial(coeffs=[9.82777,0.0389695,-1.68758e-05,3.16362e-09,-2.19829e-13,14780.3,-16.5183], Tmin=(1062.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(137.911,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(Cds_S) + radical(Allyl_P)"""),
)

species(
    label = 'C=C[C](C)C[CH]O(20940)',
    structure = SMILES('C=C[C](C)C[CH]O'),
    E0 = (80.397,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,360,370,350,2750,2850,1437.5,1250,1305,750,350,200,800,1600],'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 = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.679015,0.0698363,-5.53599e-05,2.41744e-08,-4.4039e-12,9791.64,26.7472], Tmin=(100,'K'), Tmax=(1282.73,'K')), NASAPolynomial(coeffs=[12.1609,0.0340326,-1.34926e-05,2.4153e-09,-1.6321e-13,6845.96,-31.5051], Tmin=(1282.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(80.397,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_T) + radical(CCsJOH)"""),
)

species(
    label = 'CC=C(C)C[CH][O](25187)',
    structure = SMILES('CC=C(C)C[CH][O]'),
    E0 = (154.573,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,3025,407.5,1350,352.5,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,350,440,435,1725,272.145,272.261,2169.85],'cm^-1')),
        HinderedRotor(inertia=(0.151558,'amu*angstrom^2'), symmetry=1, barrier=(7.96972,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151706,'amu*angstrom^2'), symmetry=1, barrier=(7.97468,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151642,'amu*angstrom^2'), symmetry=1, barrier=(7.97506,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151725,'amu*angstrom^2'), symmetry=1, barrier=(7.97475,'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=[0.724987,0.0792894,-0.000101415,8.83817e-08,-3.24312e-11,18701.8,27.5094], Tmin=(100,'K'), Tmax=(795.302,'K')), NASAPolynomial(coeffs=[4.43345,0.0491383,-2.28595e-05,4.3512e-09,-3.01561e-13,18475.6,12.7539], Tmin=(795.302,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(154.573,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(CCsJOH) + radical(CCOJ)"""),
)

species(
    label = '[CH2][C](C=C)CCO(20944)',
    structure = SMILES('[CH2]C=C([CH2])CCO'),
    E0 = (51.5685,'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=[0.169422,0.0735119,-5.75859e-05,2.33963e-08,-3.8218e-12,6349.11,29.6677], Tmin=(100,'K'), Tmax=(1458.86,'K')), NASAPolynomial(coeffs=[16.9463,0.0275117,-1.02882e-05,1.78216e-09,-1.17834e-13,1454.11,-57.6069], Tmin=(1458.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(51.5685,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = 'CC1C[C]1C[CH]O(25188)',
    structure = SMILES('CC1C[C]1C[CH]O'),
    E0 = (158.542,'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=[1.00535,0.0648337,-4.68474e-05,1.85456e-08,-3.12702e-12,19176.6,27.2199], Tmin=(100,'K'), Tmax=(1344.87,'K')), NASAPolynomial(coeffs=[10.6287,0.0362116,-1.49244e-05,2.72122e-09,-1.85448e-13,16588.1,-22.0589], Tmin=(1344.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(158.542,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(Tertalkyl) + radical(CCsJOH)"""),
)

species(
    label = '[CH2][C]1CC(O)C1C(25189)',
    structure = SMILES('[CH2][C]1CC(O)C1C'),
    E0 = (166.264,'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=[1.26384,0.050252,-3.73466e-06,-2.49584e-08,1.17815e-11,20104.1,27.5036], Tmin=(100,'K'), Tmax=(1014.35,'K')), NASAPolynomial(coeffs=[10.6945,0.0348251,-1.31034e-05,2.35019e-09,-1.6204e-13,17071.3,-23.6468], Tmin=(1014.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(166.264,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclobutane) + radical(Tertalkyl) + radical(Isobutyl)"""),
)

species(
    label = 'CC=C(C)C=CO(25190)',
    structure = SMILES('CC=C(C)C=CO'),
    E0 = (-188.488,'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=[0.14031,0.0684511,-1.89549e-05,-3.72607e-08,2.3216e-11,-22515.7,24.1144], Tmin=(100,'K'), Tmax=(929.646,'K')), NASAPolynomial(coeffs=[21.8491,0.0170828,-3.90063e-06,5.85335e-10,-4.22803e-14,-28368.5,-88.8042], Tmin=(929.646,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-188.488,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH)"""),
)

species(
    label = 'CC=C(C)CC=O(25191)',
    structure = SMILES('CC=C(C)CC=O'),
    E0 = (-168.219,'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=[1.05896,0.0565821,-2.25072e-05,-2.15836e-09,2.26112e-12,-20119.8,24.8179], Tmin=(100,'K'), Tmax=(1372.99,'K')), NASAPolynomial(coeffs=[13.9465,0.0348216,-1.59794e-05,3.04578e-09,-2.11198e-13,-25146.5,-46.8608], Tmin=(1372.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-168.219,'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-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-OdCsH)"""),
)

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

species(
    label = '[CH2]C(=C)C[CH]O(25192)',
    structure = SMILES('[CH2]C(=C)C[CH]O'),
    E0 = (116.393,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,180,594.418],'cm^-1')),
        HinderedRotor(inertia=(0.486495,'amu*angstrom^2'), symmetry=1, barrier=(11.1855,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0076534,'amu*angstrom^2'), symmetry=1, barrier=(1.9208,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0453178,'amu*angstrom^2'), symmetry=1, barrier=(11.237,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.26913,'amu*angstrom^2'), symmetry=1, barrier=(29.1799,'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=[0.989254,0.0641532,-6.01885e-05,3.04839e-08,-6.27808e-12,14109,23.4822], Tmin=(100,'K'), Tmax=(1163.63,'K')), NASAPolynomial(coeffs=[12.2677,0.0253832,-1.02113e-05,1.85098e-09,-1.26439e-13,11484.2,-32.6391], Tmin=(1163.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(116.393,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'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-CdsCsCs) + group(Cds-CdsHH) + radical(Allyl_P) + radical(CCsJOH)"""),
)

species(
    label = '[CH2]C(O)C(=C)[CH]C(24161)',
    structure = SMILES('[CH2]C(=CC)C([CH2])O'),
    E0 = (98.6792,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,350,440,435,1725,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,180],'cm^-1')),
        HinderedRotor(inertia=(0.186455,'amu*angstrom^2'), symmetry=1, barrier=(4.28697,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.742029,'amu*angstrom^2'), symmetry=1, barrier=(17.0607,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0115517,'amu*angstrom^2'), symmetry=1, barrier=(4.26604,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.742983,'amu*angstrom^2'), symmetry=1, barrier=(17.0826,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.046655,'amu*angstrom^2'), symmetry=1, barrier=(17.0392,'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=[0.072416,0.0757481,-6.26083e-05,2.66347e-08,-4.52233e-12,12018.6,30.9304], Tmin=(100,'K'), Tmax=(1413.97,'K')), NASAPolynomial(coeffs=[17.696,0.0258918,-9.71777e-06,1.69712e-09,-1.13123e-13,7034.88,-60.1975], Tmin=(1413.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(98.6792,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(CJCO)"""),
)

species(
    label = 'CC=[C]CC[CH]O(21133)',
    structure = SMILES('CC=[C]CC[CH]O'),
    E0 = (181.985,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3854.17,'J/mol'), sigma=(6.6312,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=602.01 K, Pc=29.99 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.549835,0.0810083,-9.50425e-05,6.95086e-08,-2.16267e-11,22007.2,29.2486], Tmin=(100,'K'), Tmax=(771.592,'K')), NASAPolynomial(coeffs=[8.12652,0.0417269,-1.86719e-05,3.51784e-09,-2.43621e-13,20838.1,-5.33924], Tmin=(771.592,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(181.985,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CCsJOH) + radical(Cds_S)"""),
)

species(
    label = 'CC=C1CC(O)C1(25077)',
    structure = SMILES('CC=C1CC(O)C1'),
    E0 = (-108.142,'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=[10.9635,-0.0131758,0.000134689,-1.28342e-07,2.94066e-11,-13379.8,-18.4032], Tmin=(100,'K'), Tmax=(1721.87,'K')), NASAPolynomial(coeffs=[75.2349,0.0316797,-7.35298e-05,1.77628e-08,-1.31474e-12,-64296.1,-446.982], Tmin=(1721.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-108.142,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + ring(methylenecyclobutane)"""),
)

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

species(
    label = '[CH2]C([CH2])=CC(24219)',
    structure = SMILES('[CH2]C([CH2])=CC'),
    E0 = (234.041,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.0177712,'amu*angstrom^2'), symmetry=1, barrier=(20.2255,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.87837,'amu*angstrom^2'), symmetry=1, barrier=(20.1954,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(4.61389,'amu*angstrom^2'), symmetry=1, barrier=(106.082,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.117,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.80244,0.0390483,-7.97741e-07,-2.45997e-08,1.16044e-11,28236,18.1778], Tmin=(100,'K'), Tmax=(1004.18,'K')), NASAPolynomial(coeffs=[10.9852,0.023482,-8.93213e-06,1.6381e-09,-1.15442e-13,25332.4,-31.4366], Tmin=(1004.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(234.041,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Allyl_P)"""),
)

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 = 'CC=[C]C[CH]O(24553)',
    structure = SMILES('CC=[C]C[CH]O'),
    E0 = (205.765,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,259.208,259.208],'cm^-1')),
        HinderedRotor(inertia=(0.152203,'amu*angstrom^2'), symmetry=1, barrier=(7.25684,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152204,'amu*angstrom^2'), symmetry=1, barrier=(7.25684,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152204,'amu*angstrom^2'), symmetry=1, barrier=(7.25684,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152203,'amu*angstrom^2'), symmetry=1, barrier=(7.25684,'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=[1.15718,0.0667693,-8.34791e-05,6.49253e-08,-2.11989e-11,24846.1,24.8175], Tmin=(100,'K'), Tmax=(784.151,'K')), NASAPolynomial(coeffs=[7.30244,0.0331288,-1.47414e-05,2.75647e-09,-1.89473e-13,23952.9,-2.88592], Tmin=(784.151,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(205.765,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'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(CCsJOH)"""),
)

species(
    label = 'C=CC(=C)C[CH]O(20937)',
    structure = SMILES('C=CC(=C)C[CH]O'),
    E0 = (54.1555,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,180,180,4000],'cm^-1')),
        HinderedRotor(inertia=(0.908917,'amu*angstrom^2'), symmetry=1, barrier=(20.8978,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.910497,'amu*angstrom^2'), symmetry=1, barrier=(20.9341,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.908484,'amu*angstrom^2'), symmetry=1, barrier=(20.8878,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.908771,'amu*angstrom^2'), symmetry=1, barrier=(20.8944,'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=[0.13664,0.0779508,-7.43608e-05,3.70268e-08,-7.31567e-12,6658.42,27.6283], Tmin=(100,'K'), Tmax=(1230.03,'K')), NASAPolynomial(coeffs=[16.647,0.0242591,-8.88383e-06,1.53822e-09,-1.02625e-13,2596.83,-55.4426], Tmin=(1230.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(54.1555,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CCsJOH)"""),
)

species(
    label = '[CH2]CC(=C)C[CH]O(25193)',
    structure = SMILES('[CH2]CC(=C)C[CH]O'),
    E0 = (147.494,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.572667,0.0768892,-7.30954e-05,3.91895e-08,-8.77381e-12,17861.7,30.0946], Tmin=(100,'K'), Tmax=(1058.91,'K')), NASAPolynomial(coeffs=[11.3555,0.0361584,-1.53998e-05,2.86668e-09,-1.98533e-13,15578,-22.5439], Tmin=(1058.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(147.494,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(RCCJ) + radical(CCsJOH)"""),
)

species(
    label = '[CH2][C](C=CO)CC(7799)',
    structure = SMILES('[CH2]C(=C[CH]O)CC'),
    E0 = (24.0561,'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=[0.714268,0.0580807,-6.6585e-06,-3.38441e-08,1.7296e-11,3024.17,29.0671], Tmin=(100,'K'), Tmax=(989.695,'K')), NASAPolynomial(coeffs=[16.2284,0.027953,-1.03675e-05,1.91098e-09,-1.36582e-13,-1642.03,-53.6785], Tmin=(989.695,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(24.0561,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(C=CCJO) + radical(Allyl_P)"""),
)

species(
    label = '[CH]=C(CC)C[CH]O(25194)',
    structure = SMILES('[CH]=C(CC)C[CH]O'),
    E0 = (189.344,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,229.75,230.824],'cm^-1')),
        HinderedRotor(inertia=(0.00316831,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.302442,'amu*angstrom^2'), symmetry=1, barrier=(11.3327,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00295758,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.297155,'amu*angstrom^2'), symmetry=1, barrier=(11.3327,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.298675,'amu*angstrom^2'), symmetry=1, barrier=(11.323,'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=[0.449928,0.0798004,-7.96625e-05,4.47187e-08,-1.04033e-11,22899.3,29.153], Tmin=(100,'K'), Tmax=(1026.09,'K')), NASAPolynomial(coeffs=[11.7656,0.0356883,-1.51766e-05,2.82106e-09,-1.95182e-13,20577.1,-25.7302], Tmin=(1026.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(189.344,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(CCsJOH) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C([CH]C)CCO(25195)',
    structure = SMILES('[CH]C(=CC)CCO'),
    E0 = (119.255,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3010,987.5,1337.5,450,1655,350,440,435,1725,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.810314,0.0711358,-4.99578e-05,1.94269e-08,-3.29674e-12,14456.7,27.8977], Tmin=(100,'K'), Tmax=(1307.06,'K')), NASAPolynomial(coeffs=[9.7518,0.0437722,-1.85548e-05,3.40981e-09,-2.33153e-13,12119.3,-17.6341], Tmin=(1307.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(119.255,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH2][C](CC)CC=O(2886)',
    structure = SMILES('[CH2][C](CC)CC=O'),
    E0 = (110.147,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,360,370,350,180,2537.37],'cm^-1')),
        HinderedRotor(inertia=(0.133256,'amu*angstrom^2'), symmetry=1, barrier=(3.06383,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.132066,'amu*angstrom^2'), symmetry=1, barrier=(3.03645,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.13206,'amu*angstrom^2'), symmetry=1, barrier=(3.03633,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.132996,'amu*angstrom^2'), symmetry=1, barrier=(3.05784,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.130656,'amu*angstrom^2'), symmetry=1, barrier=(3.00403,'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=[0.941801,0.0754439,-9.86869e-05,8.9159e-08,-3.28803e-11,13349.8,29.7383], Tmin=(100,'K'), Tmax=(838.762,'K')), NASAPolynomial(coeffs=[2.69319,0.049945,-2.24218e-05,4.16926e-09,-2.83937e-13,13659.2,25.1923], Tmin=(838.762,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(110.147,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(Isobutyl) + radical(Tertalkyl)"""),
)

species(
    label = 'C[CH][C]1CC(O)C1(25196)',
    structure = SMILES('C[CH][C]1CC(O)C1'),
    E0 = (164.765,'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=[1.34872,0.0504958,-1.36315e-05,-7.55739e-09,3.73724e-12,19918.4,28.9638], Tmin=(100,'K'), Tmax=(1257.58,'K')), NASAPolynomial(coeffs=[10.0747,0.0375088,-1.57557e-05,2.9066e-09,-1.99282e-13,16555.9,-19.7768], Tmin=(1257.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(164.765,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclobutane) + radical(Tertalkyl) + radical(Cs_S)"""),
)

species(
    label = 'C=C(C=CO)CC(7803)',
    structure = SMILES('C=C(C=CO)CC'),
    E0 = (-175.108,'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=[0.144862,0.0646536,-4.09172e-07,-6.196e-08,3.33825e-11,-20903.1,25.205], Tmin=(100,'K'), Tmax=(923.337,'K')), NASAPolynomial(coeffs=[24.0732,0.0131979,-1.62533e-06,1.51255e-10,-1.38013e-14,-27547.2,-100.377], Tmin=(923.337,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-175.108,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C(CC)CC=O(2890)',
    structure = SMILES('C=C(CC)CC=O'),
    E0 = (-154.839,'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=[1.0389,0.0533554,-7.25531e-06,-2.07674e-08,9.07109e-12,-18506.5,25.9777], Tmin=(100,'K'), Tmax=(1149.18,'K')), NASAPolynomial(coeffs=[13.4326,0.0351039,-1.59172e-05,3.10301e-09,-2.21569e-13,-22998.4,-42.6881], Tmin=(1149.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-154.839,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-OdCsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=CC(=C)CCO(20951)',
    structure = SMILES('C=CC(=C)CCO'),
    E0 = (-126.142,'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=[0.405953,0.0692366,-4.33972e-05,5.33183e-09,3.47414e-12,-15033.5,27.1114], Tmin=(100,'K'), Tmax=(1018.38,'K')), NASAPolynomial(coeffs=[15.7078,0.0279638,-1.034e-05,1.84754e-09,-1.27576e-13,-19126.5,-51.7838], Tmin=(1018.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-126.142,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=[C]C(C)C[CH]O(20943)',
    structure = SMILES('C=[C]C(C)C[CH]O'),
    E0 = (186.258,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,200,800,1600],'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 = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.612223,0.0768467,-7.47792e-05,4.1832e-08,-9.83103e-12,22521.7,29.2167], Tmin=(100,'K'), Tmax=(1009.39,'K')), NASAPolynomial(coeffs=[10.6035,0.0372525,-1.59393e-05,2.96957e-09,-2.05626e-13,20504.7,-19.0788], Tmin=(1009.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(186.258,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(CCsJOH)"""),
)

species(
    label = 'C=C1CC(O)C1C(25097)',
    structure = SMILES('C=C1CC(O)C1C'),
    E0 = (-103.869,'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=[10.4513,-0.0108149,0.000133113,-1.2865e-07,2.97531e-11,-12839.6,-17.7409], Tmin=(100,'K'), Tmax=(1707.07,'K')), NASAPolynomial(coeffs=[73.7292,0.032536,-7.33583e-05,1.77402e-08,-1.31581e-12,-62364,-438.639], Tmin=(1707.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-103.869,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + ring(methylenecyclobutane)"""),
)

species(
    label = 'CHCH3(T)(95)',
    structure = SMILES('[CH]C'),
    E0 = (343.893,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,592.414,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00438699,'amu*angstrom^2'), symmetry=1, barrier=(26.7685,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.82363,-0.000909515,3.2138e-05,-3.7348e-08,1.3309e-11,41371.4,7.10948], Tmin=(100,'K'), Tmax=(960.812,'K')), NASAPolynomial(coeffs=[4.30487,0.00943069,-3.27559e-06,5.95121e-10,-4.27307e-14,40709.1,1.84202], Tmin=(960.812,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(343.893,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""CHCH3(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C=[C]C[CH]O(5425)',
    structure = SMILES('C=[C]C[CH]O'),
    E0 = (241.79,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,1685,370,3615,1277.5,1000,3025,407.5,1350,352.5,361.337,361.343],'cm^-1')),
        HinderedRotor(inertia=(0.0881261,'amu*angstrom^2'), symmetry=1, barrier=(8.16508,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0881192,'amu*angstrom^2'), symmetry=1, barrier=(8.16517,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0881209,'amu*angstrom^2'), symmetry=1, barrier=(8.16488,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.90147,0.0497599,-5.62392e-05,3.45854e-08,-7.37812e-12,29153,20.3559], Tmin=(100,'K'), Tmax=(666.759,'K')), NASAPolynomial(coeffs=[7.29468,0.0233454,-1.01785e-05,1.89298e-09,-1.30139e-13,28301.7,-4.46738], Tmin=(666.759,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(241.79,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(CCsJOH)"""),
)

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 = (80.3672,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (176.7,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (230.958,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (180.982,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (253.858,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (321.126,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (209.653,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (187.449,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (282.943,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (328.631,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (182.22,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (230.184,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (214.467,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (158.399,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (504.54,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (311.583,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (205.469,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (143.767,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (105.34,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (536.255,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (257.306,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (352.022,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (88.6515,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (439.948,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (587.328,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (265.948,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (261.299,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (289.567,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (334.529,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (163.563,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (161.024,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (205.469,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (143.767,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (88.7352,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (88.7352,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (280.733,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (88.6515,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (585.683,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=C([CH]C)C[CH]O(24160)'],
    products = ['CH2CHOH(42)', '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 = ['C=C([CH]C)C[CH]O(24160)'],
    products = ['[CH2]C1([CH]C)CC1O(25078)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(3.36329e+10,'s^-1'), n=0.535608, Ea=(96.3331,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4_S_D;doublebond_intra;radadd_intra_csHNd] + [R4_S_D;doublebond_intra_HNd;radadd_intra_cs] for rate rule [R4_S_D;doublebond_intra_HNd;radadd_intra_csHNd]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic
Ea raised from 92.7 to 96.3 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[CH2]C(=CC)CC=O(25180)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2818 used for Od_CO-CsH;HJ
Exact match found for rate rule [Od_CO-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[CH2]C(C=CO)=CC(25181)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(21.7644,'m^3/(mol*s)'), n=1.8572, Ea=(6.17853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CdH_Cds;HJ] for rate rule [Cds-CdH_Cds-OsH;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['CH2CHOH(42)', 'C=[C][CH]C(18176)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.00668046,'m^3/(mol*s)'), n=2.5095, Ea=(31.5264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-OsH;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2][CH]O(284)', 'CH3CHCCH2(18175)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.00086947,'m^3/(mol*s)'), n=2.67356, Ea=(32.0272,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ca_Cds-HH;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C=C([CH]C)C[CH]O(24160)'],
    products = ['[CH2]C(=CC)CC[O](25182)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(4500,'s^-1'), n=2.62, Ea=(129.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 322 used for R2H_S;C_rad_out_H/NonDeC;O_H_out
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C=C([CH]C)C[CH]O(24160)'],
    products = ['[CH2]C([CH]CO)=CC(25183)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(5.46162e+08,'s^-1'), n=1.28739, Ea=(107.082,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_1H;Cs_H_out_H/Cd] for rate rule [R2H_S;C_rad_out_H/NonDeO;Cs_H_out_H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=C([CH]C)C[CH]O(24160)'],
    products = ['CC=C(C)[CH][CH]O(25184)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.09894e+08,'s^-1'), n=1.58167, Ea=(202.575,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_2Cd;C_rad_out_2H;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C[C]=C(C)C[CH]O(25185)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS10',
    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 = 'reaction11',
    reactants = ['[CH2]C(=[C]C)CCO(25186)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_single;Cs_H_out_1H] for rate rule [R4H_DSS;Cd_rad_out_Cs;Cs_H_out_H/NonDeO]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C=C[C](C)C[CH]O(20940)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(800000,'s^-1'), n=1.81, Ea=(149.787,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 101 used for R4H_SDS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R4H_SDS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['CC=C(C)C[CH][O](25187)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(7.8e+08,'s^-1'), n=0.775, Ea=(59.894,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;O_rad_out;Cs_H_out_2H] for rate rule [R5HJ_1;O_rad_out;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C=C([CH]C)C[CH]O(24160)'],
    products = ['[CH2][C](C=C)CCO(20944)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(634768,'s^-1'), n=1.77, Ea=(78.0316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSMS;C_rad_out_single;Cs_H_out_2H] for rate rule [R5H_SSMS;C_rad_out_H/NonDeO;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2][CH]O(284)', 'C=[C][CH]C(18176)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS15',
    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 = 'reaction16',
    reactants = ['C=C([CH]C)C[CH]O(24160)'],
    products = ['CC1C[C]1C[CH]O(25188)'],
    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_HNd;radadd_intra_cs2H]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C=C([CH]C)C[CH]O(24160)'],
    products = ['[CH2][C]1CC(O)C1C(25189)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(5.25757e+07,'s^-1'), n=1.165, Ea=(125.102,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_Cs_HH_D;doublebond_intra;radadd_intra_csHNd] for rate rule [R4_Cs_HH_D;doublebond_intra;radadd_intra_csHO]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction18',
    reactants = ['C=C([CH]C)C[CH]O(24160)'],
    products = ['CC=C(C)C=CO(25190)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C=C([CH]C)C[CH]O(24160)'],
    products = ['CC=C(C)CC=O(25191)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction20',
    reactants = ['CH2(S)(23)', '[CH2]C(=C)C[CH]O(25192)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(7.94e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.324, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 4 used for carbene;Cd_pri
Exact match found for rate rule [carbene;Cd_pri]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: 1,2_Insertion_carbene
Ea raised from -3.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]C(O)C(=C)[CH]C(24161)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(2.95289e+09,'s^-1'), n=1, Ea=(158.627,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CsJ-HH;C] + [cCs(-HR!H)CJ;CsJ;C] for rate rule [cCs(-HR!H)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction25',
    reactants = ['CC=[C]CC[CH]O(21133)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS22',
    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 = 'reaction23',
    reactants = ['C=C([CH]C)C[CH]O(24160)'],
    products = ['CC=C1CC(O)C1(25077)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R4_SSS;C_rad_out_H/NonDeO;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction24',
    reactants = ['HCOH(T)(285)', '[CH2]C([CH2])=CC(24219)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(2.13464e+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/Cd;Birad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction25',
    reactants = ['CH2(19)', 'CC=[C]C[CH]O(24553)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS25',
    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 = 'reaction26',
    reactants = ['H(3)', 'C=CC(=C)C[CH]O(20937)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(2.31e+08,'cm^3/(mol*s)'), n=1.64, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2544 used for Cds-HH_Cds-CdH;HJ
Exact match found for rate rule [Cds-HH_Cds-CdH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from -2.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH2]CC(=C)C[CH]O(25193)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1.72e+06,'s^-1'), n=1.99, Ea=(113.805,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 84 used for R2H_S;C_rad_out_2H;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction28',
    reactants = ['C=C([CH]C)C[CH]O(24160)'],
    products = ['[CH2][C](C=CO)CC(7799)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1.23617e+10,'s^-1'), n=1.04667, Ea=(209.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_2Cd;C_rad_out_H/NonDeC;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH]=C(CC)C[CH]O(25194)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 194 used for R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC
Exact match found for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH]=C([CH]C)CCO(25195)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_H/NonDeO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH2][C](CC)CC=O(2886)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1.19599e+09,'s^-1'), n=0.63, Ea=(50.8774,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R5HJ_1;O_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction32',
    reactants = ['C=C([CH]C)C[CH]O(24160)'],
    products = ['C[CH][C]1CC(O)C1(25196)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(5.25757e+07,'s^-1'), n=1.165, Ea=(125.102,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_Cs_HH_D;doublebond_intra;radadd_intra_csHNd] for rate rule [R4_Cs_HH_D;doublebond_intra;radadd_intra_csHO]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction33',
    reactants = ['C=C([CH]C)C[CH]O(24160)'],
    products = ['C=C(C=CO)CC(7803)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 1 used for R3radExo;Y_rad_NDe;XH_Rrad_NDe
Exact match found for rate rule [R3radExo;Y_rad_NDe;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction34',
    reactants = ['C=C([CH]C)C[CH]O(24160)'],
    products = ['C=C(CC)CC=O(2890)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(3.21e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction35',
    reactants = ['C=C([CH]C)C[CH]O(24160)'],
    products = ['C=CC(=C)CCO(20951)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(9.63e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction36',
    reactants = ['C=[C]C(C)C[CH]O(20943)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(8.66e+11,'s^-1'), n=0.438, Ea=(94.4747,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 5 used for cCs(-HC)CJ;CdsJ;C
Exact match found for rate rule [cCs(-HC)CJ;CdsJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction37',
    reactants = ['C=C([CH]C)C[CH]O(24160)'],
    products = ['C=C1CC(O)C1C(25097)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_H/NonDeO;Cpri_rad_out_H/NonDeC]
Euclidian distance = 2.82842712475
family: Birad_recombination"""),
)

reaction(
    label = 'reaction38',
    reactants = ['CHCH3(T)(95)', 'C=[C]C[CH]O(5425)'],
    products = ['C=C([CH]C)C[CH]O(24160)'],
    transitionState = 'TS38',
    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."""),
)

network(
    label = '4211',
    isomers = [
        'C=C([CH]C)C[CH]O(24160)',
    ],
    reactants = [
        ('CH2CHOH(42)', 'CH3CHCCH2(18175)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4211',
    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,
)

