species(
    label = '[CH]=C=CCO[CH]C(27162)',
    structure = SMILES('[CH]=C=CCO[CH]C'),
    E0 = (311.697,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,288.307,288.454,288.885],'cm^-1')),
        HinderedRotor(inertia=(0.160345,'amu*angstrom^2'), symmetry=1, barrier=(9.26073,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156197,'amu*angstrom^2'), symmetry=1, barrier=(9.26123,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157065,'amu*angstrom^2'), symmetry=1, barrier=(9.26488,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.550808,'amu*angstrom^2'), symmetry=1, barrier=(32.4954,'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=[0.602232,0.0762356,-8.48311e-05,5.32174e-08,-1.36103e-11,37609.6,27.2217], Tmin=(100,'K'), Tmax=(946.925,'K')), NASAPolynomial(coeffs=[11.4235,0.0305249,-1.24227e-05,2.23995e-09,-1.51752e-13,35560.2,-24.3945], Tmin=(946.925,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(311.697,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CCsJOCs) + radical(C=C=CJ)"""),
)

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

species(
    label = 'CH2CHCCH(26391)',
    structure = SMILES('C#CC=C'),
    E0 = (274.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,750,770,3400,2100,3010,987.5,1337.5,450,1655,2175,525],'cm^-1')),
        HinderedRotor(inertia=(1.46338,'amu*angstrom^2'), symmetry=1, barrier=(33.6459,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2968.28,'J/mol'), sigma=(5.18,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.87083,0.0182042,1.06711e-05,-2.72492e-08,1.19478e-11,33023.8,11.2934], Tmin=(100,'K'), Tmax=(955.249,'K')), NASAPolynomial(coeffs=[8.52653,0.0108962,-3.56564e-06,6.31243e-10,-4.51891e-14,31196.2,-19.6435], Tmin=(955.249,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(274.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), label="""CH2CHCCH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH]=[C]C1COC1C(29035)',
    structure = SMILES('[CH]=[C]C1COC1C'),
    E0 = (424.445,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.43839,0.0445497,1.37417e-05,-5.58824e-08,2.79709e-11,51152.4,23.4717], Tmin=(100,'K'), Tmax=(882.841,'K')), NASAPolynomial(coeffs=[13.6182,0.022431,-4.85853e-06,5.87913e-10,-3.38388e-14,47713.2,-41.0693], Tmin=(882.841,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(424.445,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Oxetane) + radical(Cds_S) + radical(Cds_P)"""),
)

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]=C=CCOC=C(27152)',
    structure = SMILES('[CH]=C=CCOC=C'),
    E0 = (219.107,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,540,610,2055,3120,650,792.5,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,2950,3100,1380,975,1025,1650,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.1337,'amu*angstrom^2'), symmetry=1, barrier=(26.066,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.1342,'amu*angstrom^2'), symmetry=1, barrier=(26.0775,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.13281,'amu*angstrom^2'), symmetry=1, barrier=(26.0455,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1192,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.635955,0.06047,-2.24846e-05,-2.67407e-08,1.85814e-11,26486.2,25.3472], Tmin=(100,'K'), Tmax=(921.598,'K')), NASAPolynomial(coeffs=[19.7115,0.0129379,-2.51226e-06,3.27469e-10,-2.31866e-14,21472.7,-73.2479], Tmin=(921.598,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(219.107,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C=CJ)"""),
)

species(
    label = '[CH]=[C]C=C(4699)',
    structure = SMILES('[CH]=C=C[CH2]'),
    E0 = (451.584,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,3000,3100,440,815,1455,1000,180,1024.85,1025.53,1026.61],'cm^-1')),
        HinderedRotor(inertia=(0.00938781,'amu*angstrom^2'), symmetry=1, barrier=(7.01846,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.76805,0.020302,8.75519e-06,-2.87666e-08,1.37354e-11,54363.7,13.5565], Tmin=(100,'K'), Tmax=(915.031,'K')), NASAPolynomial(coeffs=[9.46747,0.00887314,-1.78262e-06,2.38534e-10,-1.6263e-14,52390.1,-22.2544], Tmin=(915.031,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(451.584,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=C=CJ) + radical(Allyl_P)"""),
)

species(
    label = '[CH]=C=CCOC[CH2](29036)',
    structure = SMILES('[CH]=C=CCOC[CH2]'),
    E0 = (342.831,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,540,610,2055,3120,650,792.5,1650,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,246.655,247.213,1815.84],'cm^-1')),
        HinderedRotor(inertia=(0.260041,'amu*angstrom^2'), symmetry=1, barrier=(11.1151,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.25792,'amu*angstrom^2'), symmetry=1, barrier=(11.0867,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.262324,'amu*angstrom^2'), symmetry=1, barrier=(11.1044,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.59705,'amu*angstrom^2'), symmetry=1, barrier=(67.3538,'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=[0.793949,0.0738538,-8.32607e-05,5.56211e-08,-1.5499e-11,41345.5,27.7251], Tmin=(100,'K'), Tmax=(863.751,'K')), NASAPolynomial(coeffs=[9.31749,0.0343817,-1.47134e-05,2.71472e-09,-1.86033e-13,39873,-12.1476], Tmin=(863.751,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(342.831,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C=CJ) + radical(CJCO)"""),
)

species(
    label = '[CH]=C=C[CH]OCC(29037)',
    structure = SMILES('[CH]=C=C[CH]OCC'),
    E0 = (242.181,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.20548,0.0656875,-6.60951e-05,4.38e-08,-1.29471e-11,29224.4,26.5533], Tmin=(100,'K'), Tmax=(795.1,'K')), NASAPolynomial(coeffs=[6.28387,0.0401361,-1.78854e-05,3.37311e-09,-2.34359e-13,28416.9,3.21803], Tmin=(795.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(242.181,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C=CJ) + radical(C=CCJ(O)C)"""),
)

species(
    label = 'C=C=[C]CO[CH]C(29038)',
    structure = SMILES('[CH2]C#CCO[CH]C'),
    E0 = (296.818,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.813246,0.0705318,-7.09637e-05,4.07115e-08,-9.63887e-12,35813.4,27.0702], Tmin=(100,'K'), Tmax=(1013.8,'K')), NASAPolynomial(coeffs=[10.8358,0.030988,-1.24563e-05,2.23809e-09,-1.51604e-13,33781.2,-21.4203], Tmin=(1013.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(296.818,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CtOsHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtCs) + radical(Propargyl) + radical(CCsJOCs)"""),
)

species(
    label = '[CH]=C=[C]COCC(29039)',
    structure = SMILES('[CH]=C=[C]COCC'),
    E0 = (369.083,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,540,610,2055,3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,202.311,202.346,202.358],'cm^-1')),
        HinderedRotor(inertia=(0.19414,'amu*angstrom^2'), symmetry=1, barrier=(5.64104,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.194245,'amu*angstrom^2'), symmetry=1, barrier=(5.641,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.19416,'amu*angstrom^2'), symmetry=1, barrier=(5.64084,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(4.11686,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'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=[0.82913,0.0743621,-9.26955e-05,7.23735e-08,-2.36358e-11,44500.2,27.4321], Tmin=(100,'K'), Tmax=(807.857,'K')), NASAPolynomial(coeffs=[7.45318,0.0374107,-1.63738e-05,3.02674e-09,-2.06368e-13,43565.5,-2.2729], Tmin=(807.857,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(369.083,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(Cds_S) + radical(C=C=CJ)"""),
)

species(
    label = 'C=[C]C=CO[CH]C(28548)',
    structure = SMILES('C=[C]C=CO[CH]C'),
    E0 = (259.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2950,3100,1380,975,1025,1650,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.10735,'amu*angstrom^2'), symmetry=1, barrier=(25.4601,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.10718,'amu*angstrom^2'), symmetry=1, barrier=(25.4564,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.10807,'amu*angstrom^2'), symmetry=1, barrier=(25.4768,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.10748,'amu*angstrom^2'), symmetry=1, barrier=(25.4632,'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=[-1.28817,0.0907966,-9.47325e-05,4.69616e-08,-8.60356e-12,31385.4,29.3827], Tmin=(100,'K'), Tmax=(1566.16,'K')), NASAPolynomial(coeffs=[24.6208,0.00800332,4.82546e-07,-3.44973e-10,2.95007e-14,25308.4,-100.728], Tmin=(1566.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(259.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CCsJOC(O)) + radical(C=CJC=C)"""),
)

species(
    label = 'C=[C][CH]COC=C(20240)',
    structure = SMILES('C=[C][CH]COC=C'),
    E0 = (249.473,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1685,370,3010,987.5,1337.5,450,1655,3025,407.5,1350,352.5,200,800,1066.67,1333.33,1600],'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=[0.163199,0.0697761,-3.43523e-05,-1.66562e-08,1.44331e-11,30156.1,25.0907], Tmin=(100,'K'), Tmax=(957.577,'K')), NASAPolynomial(coeffs=[21.332,0.0161867,-4.97778e-06,8.85577e-10,-6.55242e-14,24504.7,-84.4587], Tmin=(957.577,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(249.473,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(C=CCJCO)"""),
)

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

species(
    label = 'C3H2(81)',
    structure = SMILES('[CH]C#C'),
    E0 = (530.398,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,750,770,3400,2100,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.621997,'amu*angstrom^2'), symmetry=1, barrier=(14.3009,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (38.048,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.6874,0.0353211,-7.31245e-05,7.03801e-08,-2.45313e-11,63833.3,8.93418], Tmin=(100,'K'), Tmax=(908.454,'K')), NASAPolynomial(coeffs=[4.78002,0.0100611,-4.92178e-06,8.868e-10,-5.66859e-14,64115.2,2.68365], Tmin=(908.454,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(530.398,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""HCCCH(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]O[CH]C(567)',
    structure = SMILES('[CH2]O[CH]C'),
    E0 = (132.786,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,1071.68,3135.02],'cm^-1')),
        HinderedRotor(inertia=(0.569812,'amu*angstrom^2'), symmetry=1, barrier=(13.5453,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.589052,'amu*angstrom^2'), symmetry=1, barrier=(13.5435,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.589118,'amu*angstrom^2'), symmetry=1, barrier=(13.545,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0791,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.07912,0.0410978,-4.15576e-05,2.34499e-08,-5.32469e-12,16040.6,15.834], Tmin=(100,'K'), Tmax=(1069.75,'K')), NASAPolynomial(coeffs=[8.97105,0.0153272,-5.42175e-06,9.29844e-10,-6.16823e-14,14566.1,-17.8801], Tmin=(1069.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(132.786,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CsJOCC) + radical(CCsJOCs)"""),
)

species(
    label = 'C[CH]OCC1[C]=C1(29040)',
    structure = SMILES('C[CH]OCC1[C]=C1'),
    E0 = (473.127,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.496993,0.0812928,-0.000100004,6.98789e-08,-1.99981e-11,57026.3,24.0226], Tmin=(100,'K'), Tmax=(847.066,'K')), NASAPolynomial(coeffs=[10.6969,0.03313,-1.47219e-05,2.76309e-09,-1.9102e-13,55298.2,-23.4936], Tmin=(847.066,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(473.127,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropene) + radical(CCsJOCs) + radical(cyclopropenyl-vinyl)"""),
)

species(
    label = '[CH]=C1[CH]COC1C(29034)',
    structure = SMILES('[CH]C1=CCOC1C'),
    E0 = (209.728,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.45532,0.0372153,4.88766e-05,-8.72614e-08,3.50907e-11,25332.8,22.9217], Tmin=(100,'K'), Tmax=(976.628,'K')), NASAPolynomial(coeffs=[14.3877,0.0303211,-1.12984e-05,2.12003e-09,-1.54613e-13,20609.6,-50.4126], Tmin=(976.628,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(209.728,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + ring(25dihydrofuran) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'C=C=CCOC=C(20245)',
    structure = SMILES('C=C=CCOC=C'),
    E0 = (64.6307,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.617378,0.0595538,-1.49321e-05,-3.19038e-08,1.89004e-11,7908.54,24.7865], Tmin=(100,'K'), Tmax=(954.387,'K')), NASAPolynomial(coeffs=[19.2841,0.0173674,-5.28623e-06,9.35535e-10,-6.89919e-14,2703.7,-72.9995], Tmin=(954.387,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(64.6307,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

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 = '[CH]=C=CC[O](26927)',
    structure = SMILES('[CH]=C=CC[O]'),
    E0 = (373.748,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3120,650,792.5,1650,3010,987.5,1337.5,450,1655,540,610,2055,180],'cm^-1')),
        HinderedRotor(inertia=(0.175448,'amu*angstrom^2'), symmetry=1, barrier=(4.03389,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.074,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.52908,0.0362944,-4.67924e-05,4.20129e-08,-1.53469e-11,45000.7,18.5473], Tmin=(100,'K'), Tmax=(852.445,'K')), NASAPolynomial(coeffs=[3.23392,0.0243897,-1.07161e-05,1.96772e-09,-1.32886e-13,45192.9,17.0916], Tmin=(852.445,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(373.748,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CCOJ) + radical(C=C=CJ)"""),
)

species(
    label = 'C#CC=CO[CH]C(29041)',
    structure = SMILES('C#CC=CO[CH]C'),
    E0 = (236.978,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,750,770,3400,2100,2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.16795,'amu*angstrom^2'), symmetry=1, barrier=(26.8535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.16658,'amu*angstrom^2'), symmetry=1, barrier=(26.8219,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.16288,'amu*angstrom^2'), symmetry=1, barrier=(26.737,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.16189,'amu*angstrom^2'), symmetry=1, barrier=(26.7142,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1192,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0305082,0.071134,-3.7399e-05,-2.11666e-08,1.85145e-11,28659.8,23.9348], Tmin=(100,'K'), Tmax=(930.418,'K')), NASAPolynomial(coeffs=[24.6441,0.0066843,-1.86424e-07,-4.40368e-11,-1.05146e-15,22289,-102.659], Tmin=(930.418,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(236.978,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsCtH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + radical(CCsJOC(O))"""),
)

species(
    label = 'C#CC[CH]O[CH]C(28584)',
    structure = SMILES('C#CC[CH]O[CH]C'),
    E0 = (333.864,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,750,770,3400,2100,2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3050,390,425,1340,1360,335,370,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    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=[-0.0452239,0.0887463,-0.000111836,7.44832e-08,-1.94803e-11,40300.4,27.2031], Tmin=(100,'K'), Tmax=(941.927,'K')), NASAPolynomial(coeffs=[15.2178,0.0239308,-8.62025e-06,1.43086e-09,-9.14814e-14,37425,-45.5192], Tmin=(941.927,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(333.864,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CCsJOCs) + radical(CCsJOCs)"""),
)

species(
    label = '[C]#CCCO[CH]C(29042)',
    structure = SMILES('[C]#CCCO[CH]C'),
    E0 = (490.552,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,200,800,1066.67,1333.33,1600],'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 = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.295721,0.0850734,-0.000114558,8.68168e-08,-2.60677e-11,59129.7,27.276], Tmin=(100,'K'), Tmax=(907.93,'K')), NASAPolynomial(coeffs=[10.877,0.0306982,-1.19075e-05,2.03216e-09,-1.30739e-13,57528.1,-20.9897], Tmin=(907.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(490.552,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CCsJOCs) + radical(Acetyl)"""),
)

species(
    label = 'C#CCCO[CH][CH2](29043)',
    structure = SMILES('C#CCCO[CH][CH2]'),
    E0 = (364.997,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,750,770,3400,2100,2175,525,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    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=[0.167459,0.0861268,-0.000109475,7.5899e-08,-2.09539e-11,44035.3,27.6307], Tmin=(100,'K'), Tmax=(888.212,'K')), NASAPolynomial(coeffs=[13.1304,0.0277484,-1.08848e-05,1.89881e-09,-1.25156e-13,41732.6,-33.371], Tmin=(888.212,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(364.997,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CJCO) + radical(CCsJOCs)"""),
)

species(
    label = '[C]#C[CH]COCC(29044)',
    structure = SMILES('[C]#C[CH]COCC'),
    E0 = (509.998,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,200,800,1066.67,1333.33,1600],'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 = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.836992,0.0722792,-8.46857e-05,6.08096e-08,-1.81152e-11,61449.9,28.386], Tmin=(100,'K'), Tmax=(854.104,'K')), NASAPolynomial(coeffs=[8.56019,0.0339644,-1.36291e-05,2.40636e-09,-1.59644e-13,60208.8,-7.19799], Tmin=(854.104,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(509.998,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CCJCO) + radical(Acetyl)"""),
)

species(
    label = 'CC1C=[C][CH]CO1(29023)',
    structure = SMILES('CC1C=[C][CH]CO1'),
    E0 = (192.196,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.38883,0.0390261,4.1013e-05,-8.49295e-08,3.66993e-11,23226.7,18.2363], Tmin=(100,'K'), Tmax=(940.938,'K')), NASAPolynomial(coeffs=[16.2076,0.0224199,-6.46593e-06,1.10562e-09,-8.07225e-14,18384.4,-63.2659], Tmin=(940.938,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.196,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(36dihydro2hpyran) + radical(C=CCJCO) + radical(Cds_S)"""),
)

species(
    label = 'C#CC=COCC(29045)',
    structure = SMILES('C#CC=COCC'),
    E0 = (43.051,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.392366,0.0618086,-1.08092e-05,-4.33553e-08,2.47054e-11,5323.79,23.162], Tmin=(100,'K'), Tmax=(941.944,'K')), NASAPolynomial(coeffs=[22.1794,0.0131002,-3.01016e-06,5.026e-10,-4.01509e-14,-724.216,-90.9614], Tmin=(941.944,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(43.051,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsCtH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH)"""),
)

species(
    label = 'C#CCCOC=C(26518)',
    structure = SMILES('C#CCCOC=C'),
    E0 = (60.8181,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.447701,0.0640138,-2.31029e-05,-2.90986e-08,2.00581e-11,7455.75,24.2408], Tmin=(100,'K'), Tmax=(917.252,'K')), NASAPolynomial(coeffs=[20.3726,0.0143443,-2.74381e-06,3.42369e-10,-2.34167e-14,2234.77,-78.6992], Tmin=(917.252,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(60.8181,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CtCsHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH)"""),
)

species(
    label = 'C#CC1COC1C(28437)',
    structure = SMILES('C#CC1COC1C'),
    E0 = (104.457,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.56964,0.0395569,3.24771e-05,-8.02883e-08,3.87157e-11,12664.2,19.9358], Tmin=(100,'K'), Tmax=(864.278,'K')), NASAPolynomial(coeffs=[14.5375,0.0195315,-2.17532e-06,-2.08908e-11,1.13313e-14,8928.96,-49.3761], Tmin=(864.278,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(104.457,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CtCsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Oxetane)"""),
)

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 = (311.697,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (424.445,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (437.36,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (318.226,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (501.195,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (439.309,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (443.831,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (413.392,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (356.006,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (443.974,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (609.184,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (664.28,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (473.879,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (369.855,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (336.671,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (717.641,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (455.54,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (442.276,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (637.829,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (424.798,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (571.223,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (338.057,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (375.098,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (350.922,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (319.982,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH]=C=CCO[CH]C(27162)'],
    products = ['CH3CHO(37)', 'CH2CHCCH(26391)'],
    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]=C=CCO[CH]C(27162)'],
    products = ['[CH]=[C]C1COC1C(29035)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(4.73e+06,'s^-1'), n=1.31, Ea=(112.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra;radadd_intra_csHNd]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 108.6 to 112.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[CH]=C=CCOC=C(27152)'],
    products = ['[CH]=C=CCO[CH]C(27162)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(6.67e+12,'cm^3/(mol*s)'), n=0.1, Ea=(6.4601,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2816 used for Cds-HH_Cds-OsH;HJ
Exact match found for rate rule [Cds-HH_Cds-OsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['CH3CHO(37)', '[CH]=[C]C=C(4699)'],
    products = ['[CH]=C=CCO[CH]C(27162)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(0.000198678,'m^3/(mol*s)'), n=2.77646, Ea=(45.4073,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CdHH] for rate rule [Od_CO-CsH;CsJ-CdHH]
Euclidian distance = 4.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH]=C=CCOC[CH2](29036)'],
    products = ['[CH]=C=CCO[CH]C(27162)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(3.7e+13,'s^-1','+|-',2), n=-0.1, Ea=(158.364,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1800,'K'), comment="""From training reaction 347 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH]=C=CCO[CH]C(27162)'],
    products = ['[CH]=C=C[CH]OCC(29037)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(6.82e+09,'s^-1'), n=0.73, Ea=(127.612,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/Cd] for rate rule [R3H_SS_O;C_rad_out_H/NonDeC;Cs_H_out_H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH]=C=CCO[CH]C(27162)'],
    products = ['C=C=[C]CO[CH]C(29038)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(443913,'s^-1'), n=2.07262, Ea=(132.134,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;Cd_rad_out_singleH;Cd_H_out_singleNd] + [R3H;Cd_rad_out;Cd_H_out_singleNd] + [R3H;Cd_rad_out_singleH;XH_out] for rate rule [R3H;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]=C=[C]COCC(29039)'],
    products = ['[CH]=C=CCO[CH]C(27162)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Cd_rad_out;Cs_H_out_1H] for rate rule [R4H_SSS;Cd_rad_out_double;Cs_H_out_H/NonDeC]
Euclidian distance = 1.73205080757
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH]=C=CCO[CH]C(27162)'],
    products = ['C=[C]C=CO[CH]C(28548)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R4H_MMS;Cd_rad_out_singleH;Cs_H_out_H/NonDeO]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH]=C=CCO[CH]C(27162)'],
    products = ['C=[C][CH]COC=C(20240)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(22.7193,'s^-1'), n=3.21897, Ea=(132.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R7HJ_5;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C[CH][O](176)', '[CH]=[C]C=C(4699)'],
    products = ['[CH]=C=CCO[CH]C(27162)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.56662e+07,'m^3/(mol*s)'), n=0.074875, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cd;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction12',
    reactants = ['C3H2(81)', '[CH2]O[CH]C(567)'],
    products = ['[CH]=C=CCO[CH]C(27162)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.28206e+10,'m^3/(mol*s)'), n=-0.9855, Ea=(1.09644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_allenic;C_pri_rad] for rate rule [Cd_allenic;C_rad/H2/O]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH]=C=CCO[CH]C(27162)'],
    products = ['C[CH]OCC1[C]=C1(29040)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(4.2354e+12,'s^-1'), n=-0.1205, Ea=(162.181,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;doublebond_intra_CdCdd;radadd_intra_cdsingleH] + [R3;doublebond_intra_CdCdd;radadd_intra_cdsingle] for rate rule [R3;doublebond_intra_CdCdd;radadd_intra_cdsingleH]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH]=C=CCO[CH]C(27162)'],
    products = ['[CH]=C1[CH]COC1C(29034)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(4.64e+06,'s^-1'), n=1.15, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra;radadd_intra_csHCs]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]=C=CCO[CH]C(27162)'],
    products = ['C=C=CCOC=C(20245)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(6.37831e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction16',
    reactants = ['CHCH3(T)(95)', '[CH]=C=CC[O](26927)'],
    products = ['[CH]=C=CCO[CH]C(27162)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction17',
    reactants = ['H(3)', 'C#CC=CO[CH]C(29041)'],
    products = ['[CH]=C=CCO[CH]C(27162)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(2.182e+10,'cm^3/(mol*s)'), n=0.859, Ea=(6.76971,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Cds-OsH_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction18',
    reactants = ['C#CC[CH]O[CH]C(28584)'],
    products = ['[CH]=C=CCO[CH]C(27162)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(2.23666e+09,'s^-1'), n=1.04335, Ea=(108.412,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_1H;Cs_H_out_H/OneDe] for rate rule [R2H_S;C_rad_out_H/NonDeO;Cs_H_out_H/Ct]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[C]#CCCO[CH]C(29042)'],
    products = ['[CH]=C=CCO[CH]C(27162)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.47715e+10,'s^-1'), n=0.8, Ea=(147.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_MS;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R3H_TS;Ct_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C#CCCO[CH][CH2](29043)'],
    products = ['[CH]=C=CCO[CH]C(27162)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(61977.9,'s^-1'), n=1.86063, Ea=(59.8007,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_2H;Cs_H_out_H/OneDe] for rate rule [R5HJ_1;C_rad_out_2H;Cs_H_out_H/Ct]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[C]#C[CH]COCC(29044)'],
    products = ['[CH]=C=CCO[CH]C(27162)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(8.93443e+06,'s^-1'), n=0.836584, Ea=(61.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R6HJ_2;Ct_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH]=C=CCO[CH]C(27162)'],
    products = ['CC1C=[C][CH]CO1(29023)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(487000,'s^-1'), n=1.17, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_linear;multiplebond_intra;radadd_intra_csHCs] for rate rule [R6_linear;triplebond_intra_H;radadd_intra_csHCs]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH]=C=CCO[CH]C(27162)'],
    products = ['C#CC=COCC(29045)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3radExo;Y_rad_NDe;XH_Rrad] for rate rule [R3radExo;Y_rad_NDe;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH]=C=CCO[CH]C(27162)'],
    products = ['C#CCCOC=C(26518)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(5.55988e+09,'s^-1'), n=0.137, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad_De;XH_Rrad] for rate rule [R5radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH]=C=CCO[CH]C(27162)'],
    products = ['C#CC1COC1C(28437)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_H/NonDeC;Cpri_rad_out_H/OneDe]
Euclidian distance = 2.82842712475
family: Birad_recombination"""),
)

network(
    label = '4588',
    isomers = [
        '[CH]=C=CCO[CH]C(27162)',
    ],
    reactants = [
        ('CH3CHO(37)', 'CH2CHCCH(26391)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4588',
    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,
)

