species(
    label = '[CH]=CC([O])CCC=O(21333)',
    structure = SMILES('[CH]=CC([O])CCC=O'),
    E0 = (157.769,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,3120,650,792.5,1650,1380,1390,370,380,2900,435,3010,987.5,1337.5,450,1655,287.087,287.09,287.09],'cm^-1')),
        HinderedRotor(inertia=(0.00204539,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00204508,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.219382,'amu*angstrom^2'), symmetry=1, barrier=(12.8323,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.219422,'amu*angstrom^2'), symmetry=1, barrier=(12.8322,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.796262,0.0719293,-6.16711e-05,2.83355e-08,-5.45018e-12,19089.2,31.5784], Tmin=(100,'K'), Tmax=(1208.07,'K')), NASAPolynomial(coeffs=[11.9524,0.0349909,-1.58068e-05,3.02577e-09,-2.12584e-13,16393.7,-24.3524], Tmin=(1208.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(157.769,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(CC(C)OJ)"""),
)

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

species(
    label = 'O=CCCC=O(5767)',
    structure = SMILES('O=CCCC=O'),
    E0 = (-309.903,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2695,2870,700,800,1380,1410,450,500,1750,1800,900,1100,180],'cm^-1')),
        HinderedRotor(inertia=(0.18601,'amu*angstrom^2'), symmetry=1, barrier=(4.27673,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.186498,'amu*angstrom^2'), symmetry=1, barrier=(4.28796,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.186203,'amu*angstrom^2'), symmetry=1, barrier=(4.28117,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3653.08,'J/mol'), sigma=(5.8998,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=570.60 K, Pc=40.36 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.98042,0.0494518,-6.06096e-05,5.52155e-08,-2.1639e-11,-37204.9,20.2227], Tmin=(100,'K'), Tmax=(774.657,'K')), NASAPolynomial(coeffs=[2.99129,0.0355848,-1.7014e-05,3.28724e-09,-2.30123e-13,-37102,17.2786], Tmin=(774.657,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-309.903,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + group(Cds-OdCsH)"""),
)

species(
    label = '[CH]=CC1CCC([O])O1(21964)',
    structure = SMILES('[CH]=CC1CCC([O])O1'),
    E0 = (141.251,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.46963,0.0408736,3.14287e-05,-6.99082e-08,3.0394e-11,17093.2,25.856], Tmin=(100,'K'), Tmax=(935.208,'K')), NASAPolynomial(coeffs=[13.0689,0.0286086,-8.80017e-06,1.46968e-09,-1.01453e-13,13290.4,-38.0587], Tmin=(935.208,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(141.251,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Tetrahydrofuran) + radical(Cds_P) + radical(CCOJ)"""),
)

species(
    label = '[O]C1C=CC([O])CC1(21965)',
    structure = SMILES('[O]C1C=CC([O])CC1'),
    E0 = (93.8392,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.31565,0.0348596,6.59634e-05,-1.13115e-07,4.59131e-11,11404.7,24.9155], Tmin=(100,'K'), Tmax=(969.926,'K')), NASAPolynomial(coeffs=[18.8995,0.0224785,-7.88834e-06,1.56789e-09,-1.22677e-13,5165.05,-73.9609], Tmin=(969.926,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(93.8392,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclohexene) + radical(CC(C)OJ) + radical(CC(C)OJ)"""),
)

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 = '[CH]=CC(=O)CCC=O(21966)',
    structure = SMILES('[CH]=CC(=O)CCC=O'),
    E0 = (-11.394,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,3120,650,792.5,1650,375,552.5,462.5,1710,3010,987.5,1337.5,450,1655,180,1569.19],'cm^-1')),
        HinderedRotor(inertia=(0.318358,'amu*angstrom^2'), symmetry=1, barrier=(7.31968,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.318941,'amu*angstrom^2'), symmetry=1, barrier=(7.33308,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.319334,'amu*angstrom^2'), symmetry=1, barrier=(7.34212,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.318899,'amu*angstrom^2'), symmetry=1, barrier=(7.33211,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (111.119,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.745978,0.0821213,-0.000127032,1.22518e-07,-4.70536e-11,-1263.49,29.0946], Tmin=(100,'K'), Tmax=(805.63,'K')), NASAPolynomial(coeffs=[3.27506,0.0482742,-2.43721e-05,4.76423e-09,-3.3342e-13,-980.083,21.7279], Tmin=(805.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-11.394,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = 'C#CC([O])CCC=O(21967)',
    structure = SMILES('C#CC([O])CCC=O'),
    E0 = (76.6225,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,750,770,3400,2100,2175,525,1380,1390,370,380,2900,435,2782.5,750,1395,475,1775,1000,180,949.418,949.547],'cm^-1')),
        HinderedRotor(inertia=(0.575444,'amu*angstrom^2'), symmetry=1, barrier=(13.2306,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0876365,'amu*angstrom^2'), symmetry=1, barrier=(13.2243,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.575373,'amu*angstrom^2'), symmetry=1, barrier=(13.229,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.25958,'amu*angstrom^2'), symmetry=1, barrier=(74.9442,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (111.119,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.64548,0.0736264,-7.22051e-05,3.86986e-08,-8.49089e-12,9336.52,29.3349], Tmin=(100,'K'), Tmax=(1091.24,'K')), NASAPolynomial(coeffs=[12.4568,0.0303312,-1.2692e-05,2.34033e-09,-1.61292e-13,6758.72,-28.6792], Tmin=(1091.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(76.6225,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CC(C)OJ)"""),
)

species(
    label = 'CHCHCHO(723)',
    structure = SMILES('[CH]=CC=O'),
    E0 = (171.79,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,688.575,691.322,692.403,693.509,695.331],'cm^-1')),
        HinderedRotor(inertia=(0.0100227,'amu*angstrom^2'), symmetry=1, barrier=(3.38495,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (55.0553,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.95468,0.0145151,1.89382e-05,-3.59857e-08,1.47962e-11,20706.8,12.171], Tmin=(100,'K'), Tmax=(981.049,'K')), NASAPolynomial(coeffs=[9.63601,0.00810119,-3.09994e-06,6.30252e-10,-4.9152e-14,18393.6,-25.043], Tmin=(981.049,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(171.79,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CHCHCHO""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH2CH2CHO(560)',
    structure = SMILES('[CH2]CC=O'),
    E0 = (11.2619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,2782.5,750,1395,475,1775,1000],'cm^-1')),
        HinderedRotor(inertia=(0.221237,'amu*angstrom^2'), symmetry=1, barrier=(5.08666,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.221178,'amu*angstrom^2'), symmetry=1, barrier=(5.08532,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.76345,0.0293577,-2.47892e-05,1.49239e-08,-4.38497e-12,1397.08,14.4322], Tmin=(100,'K'), Tmax=(767.858,'K')), NASAPolynomial(coeffs=[4.24224,0.0216537,-9.73869e-06,1.85596e-09,-1.3004e-13,1169.99,7.6886], Tmin=(767.858,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(11.2619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), label="""CH2CH2CHO""", comment="""Thermo library: DFT_QCI_thermo"""),
)

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

species(
    label = '[O][CH]CCC=O(5764)',
    structure = SMILES('[O][CH]CCC=O'),
    E0 = (19.0721,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,3025,407.5,1350,352.5,180,180,2092.49],'cm^-1')),
        HinderedRotor(inertia=(0.166661,'amu*angstrom^2'), symmetry=1, barrier=(3.83187,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.164989,'amu*angstrom^2'), symmetry=1, barrier=(3.79342,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.166144,'amu*angstrom^2'), symmetry=1, barrier=(3.81999,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.56305,0.0641173,-0.000107371,1.07453e-07,-4.10375e-11,2371.43,23.494], Tmin=(100,'K'), Tmax=(845.992,'K')), NASAPolynomial(coeffs=[1.74033,0.0387928,-1.90537e-05,3.64333e-09,-2.50242e-13,3217.68,27.8472], Tmin=(845.992,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(19.0721,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + radical(CCsJOH) + radical(CCOJ)"""),
)

species(
    label = '[CH]=C[C](O)CCC=O(21968)',
    structure = SMILES('[CH]C=C(O)CCC=O'),
    E0 = (-3.00112,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.10018,0.0808275,-6.92361e-05,3.14558e-08,-5.83264e-12,-216.507,31.3254], Tmin=(100,'K'), Tmax=(1279.76,'K')), NASAPolynomial(coeffs=[15.2981,0.0333249,-1.35585e-05,2.45155e-09,-1.66677e-13,-4106.45,-45.7448], Tmin=(1279.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-3.00112,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'C=[C]C([O])CCC=O(21543)',
    structure = SMILES('C=[C]C([O])CCC=O'),
    E0 = (148.514,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,1685,370,1380,1390,370,380,2900,435,2782.5,750,1395,475,1775,1000,351.48,351.48,351.481,4000],'cm^-1')),
        HinderedRotor(inertia=(0.0527291,'amu*angstrom^2'), symmetry=1, barrier=(4.62252,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.234738,'amu*angstrom^2'), symmetry=1, barrier=(20.5785,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.234741,'amu*angstrom^2'), symmetry=1, barrier=(20.5786,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.128753,'amu*angstrom^2'), symmetry=1, barrier=(11.2875,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.945893,0.0715985,-6.44014e-05,3.27343e-08,-7.16548e-12,17968.4,31.1217], Tmin=(100,'K'), Tmax=(1056.47,'K')), NASAPolynomial(coeffs=[9.56343,0.0389706,-1.80754e-05,3.50089e-09,-2.47722e-13,16147.6,-10.9263], Tmin=(1056.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(148.514,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(Cds_S)"""),
)

species(
    label = '[CH]=CC(O)[CH]CC=O(21969)',
    structure = SMILES('[CH]=CC(O)[CH]CC=O'),
    E0 = (127.31,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,310.65,310.717],'cm^-1')),
        HinderedRotor(inertia=(0.00174491,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00174777,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0017461,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.158334,'amu*angstrom^2'), symmetry=1, barrier=(10.8743,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.158505,'amu*angstrom^2'), symmetry=1, barrier=(10.8733,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.719938,0.0719894,-6.34655e-05,2.98113e-08,-5.78368e-12,15430,34.5402], Tmin=(100,'K'), Tmax=(1212.16,'K')), NASAPolynomial(coeffs=[12.8023,0.0321185,-1.41264e-05,2.67547e-09,-1.87041e-13,12500.8,-26.0749], Tmin=(1212.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(127.31,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(CCJCO)"""),
)

species(
    label = '[CH]=[C]C(O)CCC=O(21970)',
    structure = SMILES('[CH]=[C]C(O)CCC=O'),
    E0 = (165.25,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3615,1277.5,1000,1685,370,1380,1390,370,380,2900,435,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,324.698,325.206],'cm^-1')),
        HinderedRotor(inertia=(0.00159533,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.119596,'amu*angstrom^2'), symmetry=1, barrier=(8.97865,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.119534,'amu*angstrom^2'), symmetry=1, barrier=(8.98041,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.119473,'amu*angstrom^2'), symmetry=1, barrier=(8.97921,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.119376,'amu*angstrom^2'), symmetry=1, barrier=(8.97786,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.590034,0.0804226,-9.11252e-05,6.01075e-08,-1.66773e-11,19993,33.0006], Tmin=(100,'K'), Tmax=(861.814,'K')), NASAPolynomial(coeffs=[9.65593,0.038345,-1.78894e-05,3.45575e-09,-2.43598e-13,18430.4,-9.38891], Tmin=(861.814,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(165.25,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Cds_P)"""),
)

species(
    label = 'C=C[C]([O])CCC=O(21971)',
    structure = SMILES('[CH2]C=C([O])CCC=O'),
    E0 = (-84.3816,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.578865,0.0731234,-6.41093e-05,3.01651e-08,-5.82901e-12,-10023.9,30.2797], Tmin=(100,'K'), Tmax=(1224.96,'K')), NASAPolynomial(coeffs=[13.3277,0.0314931,-1.31315e-05,2.42113e-09,-1.66759e-13,-13147.2,-33.8127], Tmin=(1224.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-84.3816,'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)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(Allyl_P) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH]=CC(O)C[CH]C=O(21972)',
    structure = SMILES('[CH]=CC(O)CC=C[O]'),
    E0 = (70.6594,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.116869,0.0707776,-3.45608e-05,-1.5887e-08,1.38367e-11,8651.36,33.9178], Tmin=(100,'K'), Tmax=(965.228,'K')), NASAPolynomial(coeffs=[21.1126,0.018034,-5.84434e-06,1.05711e-09,-7.77246e-14,3002.06,-74.8998], Tmin=(965.228,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(70.6594,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=COJ)"""),
)

species(
    label = 'C=CC([O])[CH]CC=O(21973)',
    structure = SMILES('C=CC([O])[CH]CC=O'),
    E0 = (110.574,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.698878,0.0674308,-5.0782e-05,1.94202e-08,-3.02359e-12,13421.9,34.0244], Tmin=(100,'K'), Tmax=(1493.94,'K')), NASAPolynomial(coeffs=[14.98,0.0291932,-1.23891e-05,2.28742e-09,-1.56537e-13,9154.85,-40.6064], Tmin=(1493.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(110.574,'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)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(CCJCO)"""),
)

species(
    label = '[CH]=CC(O)CC[C]=O(21974)',
    structure = SMILES('[CH]=CC(O)CC[C]=O'),
    E0 = (87.3684,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.51646,0.0792955,-8.36287e-05,4.85704e-08,-1.16029e-11,10631.2,33.602], Tmin=(100,'K'), Tmax=(1003.05,'K')), NASAPolynomial(coeffs=[12.0622,0.0332527,-1.47738e-05,2.80623e-09,-1.9656e-13,8315.07,-22.1344], Tmin=(1003.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(87.3684,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCCJ=O) + radical(Cds_P)"""),
)

species(
    label = 'C=CC([O])C[CH]C=O(21975)',
    structure = SMILES('C=CC([O])CC=C[O]'),
    E0 = (53.924,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.351377,0.0632838,-1.20683e-05,-3.82258e-08,2.13309e-11,6632.22,32.4812], Tmin=(100,'K'), Tmax=(966.166,'K')), NASAPolynomial(coeffs=[20.8138,0.0190639,-6.28719e-06,1.16722e-09,-8.75149e-14,788.093,-75.3154], Tmin=(966.166,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.924,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(C=COJ)"""),
)

species(
    label = 'C=CC([O])CC[C]=O(21976)',
    structure = SMILES('C=CC([O])CC[C]=O'),
    E0 = (70.633,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.706395,0.0724438,-6.3826e-05,3.01576e-08,-5.90013e-12,8613.7,32.3163], Tmin=(100,'K'), Tmax=(1201.38,'K')), NASAPolynomial(coeffs=[12.6022,0.0328365,-1.43736e-05,2.71552e-09,-1.89583e-13,5755.43,-27.2566], Tmin=(1201.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(70.633,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(CCCJ=O)"""),
)

species(
    label = '[CH]=CC1CC[CH]OO1(21977)',
    structure = SMILES('[CH]=CC1CC[CH]OO1'),
    E0 = (344.324,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.02703,0.0450666,4.19742e-05,-9.74988e-08,4.4748e-11,41538.6,25.5061], Tmin=(100,'K'), Tmax=(908.388,'K')), NASAPolynomial(coeffs=[19.1899,0.0186377,-2.80994e-06,2.63813e-10,-1.76258e-14,36029.5,-72.5352], Tmin=(908.388,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(344.324,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(12dioxane) + radical(CCsJOOC) + radical(Cds_P)"""),
)

species(
    label = '[O]C1C=CO[CH]CC1(21978)',
    structure = SMILES('[O]C1C=CO[CH]CC1'),
    E0 = (87.4694,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.476127,0.0105612,0.000237631,-3.76989e-07,1.63832e-10,10710.1,27.1686], Tmin=(100,'K'), Tmax=(900.548,'K')), NASAPolynomial(coeffs=[52.1128,-0.0421037,3.1045e-05,-6.18259e-09,4.09705e-13,-5754.94,-256.319], Tmin=(900.548,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(87.4694,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cycloheptane) + radical(CC(C)OJ) + radical(CCsJOC(O))"""),
)

species(
    label = 'C=CC(=O)CCC=O(21979)',
    structure = SMILES('C=CC(=O)CCC=O'),
    E0 = (-258.49,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.856094,0.0781738,-0.000108965,1.03574e-07,-4.06826e-11,-30984.8,28.2965], Tmin=(100,'K'), Tmax=(781.046,'K')), NASAPolynomial(coeffs=[2.78728,0.0515407,-2.56616e-05,5.0243e-09,-3.53434e-13,-30775.8,22.7261], Tmin=(781.046,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-258.49,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-OdCsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'CO(12)',
    structure = SMILES('[C-]#[O+]'),
    E0 = (-119.219,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2084.51],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(762.44,'J/mol'), sigma=(3.69,'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=[3.5971,-0.00102424,2.83336e-06,-1.75825e-09,3.42587e-13,-14343.2,3.45822], Tmin=(100,'K'), Tmax=(1669.93,'K')), NASAPolynomial(coeffs=[2.92796,0.00181931,-8.35308e-07,1.51269e-10,-9.88872e-15,-14292.7,6.51157], Tmin=(1669.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.219,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""CO""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH]=CC([O])CC(10714)',
    structure = SMILES('[CH]=CC([O])CC'),
    E0 = (264.348,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,311.604,316.991],'cm^-1')),
        HinderedRotor(inertia=(0.00164592,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.196923,'amu*angstrom^2'), symmetry=1, barrier=(14.0018,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.198408,'amu*angstrom^2'), symmetry=1, barrier=(14.0026,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3655.69,'J/mol'), sigma=(6.28011,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=571.01 K, Pc=33.49 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.28278,0.0504814,-2.11653e-05,-7.80676e-09,6.26698e-12,31899.6,25.5554], Tmin=(100,'K'), Tmax=(1042.27,'K')), NASAPolynomial(coeffs=[13.0926,0.0237239,-9.37633e-06,1.74325e-09,-1.23052e-13,28429.3,-36.7469], Tmin=(1042.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(264.348,'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)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(Cds_P)"""),
)

species(
    label = 'O=CCCC1C=CO1(21980)',
    structure = SMILES('O=CCCC1C=CO1'),
    E0 = (-167.857,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.624367,0.0516752,2.75039e-05,-8.30434e-08,3.80585e-11,-20046.4,26.4137], Tmin=(100,'K'), Tmax=(953.767,'K')), NASAPolynomial(coeffs=[22.4979,0.0159533,-4.40861e-06,8.38356e-10,-6.85445e-14,-26766.6,-91.4338], Tmin=(953.767,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-167.857,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + ring(Cyclobutene)"""),
)

species(
    label = '[CH]=CC([O])COC=C(21981)',
    structure = SMILES('[CH]=CC([O])COC=C'),
    E0 = (199.365,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,3120,650,792.5,1650,1380,1390,370,380,2900,435,2995,3025,975,1000,1300,1375,400,500,1630,1680,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.194307,0.0753341,-3.55012e-05,-2.24928e-08,1.79559e-11,24144.5,32.1793], Tmin=(100,'K'), Tmax=(951.488,'K')), NASAPolynomial(coeffs=[24.1328,0.0141439,-3.79705e-06,6.68638e-10,-5.18409e-14,17655.6,-93.7467], Tmin=(951.488,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(199.365,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CC([O])CC=CO(21982)',
    structure = SMILES('[CH]=CC([O])CC=CO'),
    E0 = (159.558,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3120,650,792.5,1650,3615,1277.5,1000,1380,1390,370,380,2900,435,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.826929,'amu*angstrom^2'), symmetry=1, barrier=(19.0127,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.828446,'amu*angstrom^2'), symmetry=1, barrier=(19.0476,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.828391,'amu*angstrom^2'), symmetry=1, barrier=(19.0463,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.82621,'amu*angstrom^2'), symmetry=1, barrier=(18.9962,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.130177,0.0737374,-3.20157e-05,-2.71699e-08,2.01889e-11,19354.7,33.2025], Tmin=(100,'K'), Tmax=(939.657,'K')), NASAPolynomial(coeffs=[24.2757,0.0125959,-2.65888e-06,4.2045e-10,-3.36023e-14,12880.7,-93.0658], Tmin=(939.657,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(159.558,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(CC(C)OJ)"""),
)

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 = '[CH]=C[CH]CCC=O(20140)',
    structure = SMILES('[CH]C=CCCC=O'),
    E0 = (211.557,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2995,3025,975,1000,1300,1375,400,500,1630,1680,2782.5,750,1395,475,1775,1000,200,800,1066.67,1333.33,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.47633,0.0579113,-3.26974e-05,8.88337e-09,-9.9568e-13,25531.9,26.307], Tmin=(100,'K'), Tmax=(1878.3,'K')), NASAPolynomial(coeffs=[11.5542,0.0364497,-1.55584e-05,2.80023e-09,-1.86024e-13,21746.1,-28.6657], Tmin=(1878.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.557,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(AllylJ2_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 = (157.769,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (184.154,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (180.719,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (232.615,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (308.962,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (211.085,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (336.942,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (264.327,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (283.229,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (263.205,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (232.872,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (289.019,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (349.897,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (259.914,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (202.077,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (190.506,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (196.548,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (220.076,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (609.83,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (344.324,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (248.566,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (221.169,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (502.861,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (166.053,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (513.165,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (303.424,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (454.562,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH]=CC([O])CCC=O(21333)'],
    products = ['C2H2(32)', 'O=CCCC=O(5767)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['[CH]=CC([O])CCC=O(21333)'],
    products = ['[CH]=CC1CCC([O])O1(21964)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(132522,'s^-1'), n=1.48406, Ea=(26.3859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS;multiplebond_intra;radadd_intra] for rate rule [R6_SSS_CO;carbonylbond_intra_H;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH]=CC([O])CCC=O(21333)'],
    products = ['[O]C1C=CC([O])CC1(21965)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(24134.6,'s^-1'), n=1.34484, Ea=(22.9508,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_RSSR;multiplebond_intra;radadd_intra] for rate rule [R7_DSSS_CO;carbonylbond_intra_H;radadd_intra_cdsingleH]
Euclidian distance = 4.89897948557
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[CH]=CC(=O)CCC=O(21966)'],
    products = ['[CH]=CC([O])CCC=O(21333)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(3.97e+07,'cm^3/(mol*s)'), n=1.88, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2826 used for CO-CdCs_O;HJ
Exact match found for rate rule [CO-CdCs_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', 'C#CC([O])CCC=O(21967)'],
    products = ['[CH]=CC([O])CCC=O(21333)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(2.276e+10,'cm^3/(mol*s)'), n=1.103, Ea=(20.5476,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 139 used for Ct-Cs_Ct-H;HJ
Exact match found for rate rule [Ct-Cs_Ct-H;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CHCHCHO(723)', 'CH2CH2CHO(560)'],
    products = ['[CH]=CC([O])CCC=O(21333)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(7.94e+10,'cm^3/(mol*s)'), n=0, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(333,'K'), Tmax=(363,'K'), comment="""Estimated using template [CO_O;CsJ-CsHH] for rate rule [CO-CdH_O;CsJ-CsHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C2H2(T)(175)', 'O=CCCC=O(5767)'],
    products = ['[CH]=CC([O])CCC=O(21333)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.0807485,'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
Multiplied by reaction path degeneracy 4.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C2H2(32)', '[O][CH]CCC=O(5764)'],
    products = ['[CH]=CC([O])CCC=O(21333)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(46.4627,'m^3/(mol*s)'), n=1.51997, Ea=(27.4714,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct-H_Ct-H;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH]=CC([O])CCC=O(21333)'],
    products = ['[CH]=C[C](O)CCC=O(21968)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(3.66008e+10,'s^-1'), n=0.776642, Ea=(125.46,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R2H_S;Y_rad_out;Cs_H_out_noH] + [R2H_S;O_rad_out;Cs_H_out] for rate rule [R2H_S;O_rad_out;Cs_H_out_noH]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH]=CC([O])CCC=O(21333)'],
    products = ['C=[C]C([O])CCC=O(21543)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.08e+06,'s^-1'), n=1.99, Ea=(105.437,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 17 used for R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd
Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH]=CC(O)[CH]CC=O(21969)'],
    products = ['[CH]=CC([O])CCC=O(21333)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(5.71,'s^-1'), n=3.021, Ea=(105.562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 319 used for R3H_SS_Cs;C_rad_out_H/NonDeC;O_H_out
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]=[C]C(O)CCC=O(21970)'],
    products = ['[CH]=CC([O])CCC=O(21333)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(117344,'s^-1'), n=2.01217, Ea=(123.77,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS_Cs;Y_rad_out;O_H_out] + [R3H_SS_Cs;Cd_rad_out;XH_out] for rate rule [R3H_SS_Cs;Cd_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH]=CC([O])CCC=O(21333)'],
    products = ['C=C[C]([O])CCC=O(21971)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_DS;Cd_rad_out_singleH;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH]=CC([O])CCC=O(21333)'],
    products = ['[CH]=CC(O)C[CH]C=O(21972)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(363473,'s^-1'), n=1.92229, Ea=(102.145,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;Y_rad_out;Cs_H_out_H/OneDe] for rate rule [R4H_SSS;O_rad_out;Cs_H_out_H/CO]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]=CC([O])CCC=O(21333)'],
    products = ['C=CC([O])[CH]CC=O(21973)'],
    transitionState = 'TS15',
    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/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH]=CC([O])CCC=O(21333)'],
    products = ['[CH]=CC(O)CC[C]=O(21974)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(214655,'s^-1'), n=1.70206, Ea=(32.737,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_CCC;O_rad_out;XH_out] for rate rule [R5H_CCC_O;O_rad_out;CO_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH]=CC([O])CCC=O(21333)'],
    products = ['C=CC([O])C[CH]C=O(21975)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(13813.5,'s^-1'), n=1.88327, Ea=(38.7799,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cs_H_out_H/OneDe] for rate rule [R5H_DSSS;Cd_rad_out_singleH;Cs_H_out_H/CO]
Euclidian distance = 3.74165738677
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH]=CC([O])CCC=O(21333)'],
    products = ['C=CC([O])CC[C]=O(21976)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(13085.7,'s^-1'), n=1.78967, Ea=(62.3074,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_RSSSR;Y_rad_out;XH_out] for rate rule [R6H_DSSSS;Cd_rad_out_singleH;CO_H_out]
Euclidian distance = 3.74165738677
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C2H2(T)(175)', '[O][CH]CCC=O(5764)'],
    products = ['[CH]=CC([O])CCC=O(21333)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.49215e+07,'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
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH]=CC([O])CCC=O(21333)'],
    products = ['[CH]=CC1CC[CH]OO1(21977)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(463580,'s^-1'), n=1.14062, Ea=(186.555,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS;multiplebond_intra;radadd_intra] for rate rule [R6_SSS_CO;carbonyl_intra_H;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic
Ea raised from 183.0 to 186.6 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH]=CC([O])CCC=O(21333)'],
    products = ['[O]C1C=CO[CH]CC1(21978)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(3.41957e+11,'s^-1'), n=0.2055, Ea=(90.797,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R7_linear;multiplebond_intra;radadd_intra_cdsingleH] + [R7_linear;carbonyl_intra_H;radadd_intra] for rate rule [R7_linear;carbonyl_intra_H;radadd_intra_cdsingleH]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH]=CC([O])CCC=O(21333)'],
    products = ['C=CC(=O)CCC=O(21979)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(7.437e+08,'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]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction23',
    reactants = ['CO(12)', '[CH]=CC([O])CC(10714)'],
    products = ['[CH]=CC([O])CCC=O(21333)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 4 used for CO;C_pri/NonDeC
Exact match found for rate rule [CO;C_pri/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_CO"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH]=CC([O])CCC=O(21333)'],
    products = ['O=CCCC1C=CO1(21980)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSD;O_rad;CdsinglepriH_rad_out]
Euclidian distance = 2.44948974278
family: Birad_recombination"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH]=CC([O])COC=C(21981)'],
    products = ['[CH]=CC([O])CCC=O(21333)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 7 used for R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_C
Exact match found for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH]=CC([O])CC=CO(21982)'],
    products = ['[CH]=CC([O])CCC=O(21333)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(605.045,'s^-1'), n=2.96, Ea=(143.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_H;R_O_H]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction27',
    reactants = ['O(4)', '[CH]=C[CH]CCC=O(20140)'],
    products = ['[CH]=CC([O])CCC=O(21333)'],
    transitionState = 'TS27',
    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/OneDeC;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '3743',
    isomers = [
        '[CH]=CC([O])CCC=O(21333)',
    ],
    reactants = [
        ('C2H2(32)', 'O=CCCC=O(5767)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3743',
    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,
)

