species(
    label = 'CC[CH]C(=O)COO[O](2543)',
    structure = SMILES('CCC=C([O])COO[O]'),
    E0 = (-22.9502,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,180,180,180,180,1600,1853.31,2655.91,3200],'cm^-1')),
        HinderedRotor(inertia=(0.160696,'amu*angstrom^2'), symmetry=1, barrier=(3.69471,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160696,'amu*angstrom^2'), symmetry=1, barrier=(3.69471,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160696,'amu*angstrom^2'), symmetry=1, barrier=(3.69471,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160696,'amu*angstrom^2'), symmetry=1, barrier=(3.69471,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160696,'amu*angstrom^2'), symmetry=1, barrier=(3.69471,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0404176,0.0830742,-7.87347e-05,3.93172e-08,-7.85212e-12,-2609.93,37.3351], Tmin=(100,'K'), Tmax=(1210.94,'K')), NASAPolynomial(coeffs=[16.5675,0.0282148,-1.07801e-05,1.90585e-09,-1.28528e-13,-6632.18,-45.9673], Tmin=(1210.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-22.9502,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ) + radical(ROOJ)"""),
)

species(
    label = 'O2(2)',
    structure = SMILES('[O][O]'),
    E0 = (-8.62178,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1483.7],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (31.9988,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(887.157,'J/mol'), sigma=(3.467,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53764,-0.00122827,5.36759e-06,-4.93128e-09,1.45955e-12,-1037.99,4.6718], Tmin=(100,'K'), Tmax=(1087.71,'K')), NASAPolynomial(coeffs=[3.16427,0.00169454,-8.00335e-07,1.5903e-10,-1.14891e-14,-1048.45,6.08303], Tmin=(1087.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.62178,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""O2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'CCC1OCC1=O(1979)',
    structure = SMILES('CCC1OCC1=O'),
    E0 = (-248.346,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2950,3150,900,1000,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4038.67,'J/mol'), sigma=(6.4294,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=630.83 K, Pc=34.48 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.71327,0.0296456,5.98839e-05,-9.84183e-08,3.90794e-11,-29768.4,23.7594], Tmin=(100,'K'), Tmax=(979.245,'K')), NASAPolynomial(coeffs=[15.8429,0.0231788,-8.71395e-06,1.72789e-09,-1.32227e-13,-34992.8,-56.6579], Tmin=(979.245,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-248.346,'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-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(Cyclobutane)"""),
)

species(
    label = 'CC[CH]C1([O])COOO1(2544)',
    structure = SMILES('CC[CH]C1([O])COOO1'),
    E0 = (86.9127,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0259619,0.0747511,-2.98713e-05,-2.77693e-08,2.0853e-11,10611.1,31.4219], Tmin=(100,'K'), Tmax=(901.289,'K')), NASAPolynomial(coeffs=[20.5454,0.0215731,-4.81011e-06,6.20258e-10,-3.82888e-14,5354.66,-74.2744], Tmin=(901.289,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(86.9127,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsOs) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(123trioxolane) + radical(CC(C)(O)OJ) + radical(CCJCOOH)"""),
)

species(
    label = '[CH2]OO[O](222)',
    structure = SMILES('[CH2]OO[O]'),
    E0 = (234.611,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,180,724.123,725.147,726.079],'cm^-1')),
        HinderedRotor(inertia=(0.00995419,'amu*angstrom^2'), symmetry=1, barrier=(3.69812,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00992863,'amu*angstrom^2'), symmetry=1, barrier=(3.69331,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (62.0248,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.01452,0.0178057,-4.92889e-06,-9.05981e-09,5.69393e-12,28256.2,14.7563], Tmin=(100,'K'), Tmax=(922.621,'K')), NASAPolynomial(coeffs=[8.13505,0.00563945,-1.46157e-06,2.21984e-10,-1.50721e-14,26884.3,-11.8492], Tmin=(922.621,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(234.611,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-OsHHH) + radical(ROOJ) + radical(CsJOO)"""),
)

species(
    label = 'CCC=C=O(1723)',
    structure = SMILES('CCC=C=O'),
    E0 = (-101.683,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2120,512.5,787.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,311.819],'cm^-1')),
        HinderedRotor(inertia=(0.144234,'amu*angstrom^2'), symmetry=1, barrier=(9.96456,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.144182,'amu*angstrom^2'), symmetry=1, barrier=(9.9651,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.24367,0.0334186,-1.32661e-05,-1.87751e-09,1.89793e-12,-12162.2,17.1242], Tmin=(100,'K'), Tmax=(1185.57,'K')), NASAPolynomial(coeffs=[8.36996,0.0212602,-8.65138e-06,1.58277e-09,-1.08606e-13,-14213,-15.9971], Tmin=(1185.57,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-101.683,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cdd-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)CsH)"""),
)

species(
    label = 'CCC=C(O)[CH]OO[O](2545)',
    structure = SMILES('CCC=C(O)[CH]OO[O]'),
    E0 = (-43.4599,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.257574,0.0766992,-3.38096e-05,-2.47979e-08,1.88472e-11,-5058.28,37.2102], Tmin=(100,'K'), Tmax=(948.062,'K')), NASAPolynomial(coeffs=[23.7559,0.0168233,-4.6408e-06,7.95842e-10,-5.9473e-14,-11473.9,-87.182], Tmin=(948.062,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-43.4599,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=CCJO) + radical(ROOJ)"""),
)

species(
    label = 'CC[C]=C(O)COO[O](2546)',
    structure = SMILES('CC[C]=C(O)COO[O]'),
    E0 = (77.0867,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,350,440,435,1725,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,960,1120,1280,1440,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.441671,0.0916805,-9.61744e-05,5.18161e-08,-1.09772e-11,9436.46,37.7475], Tmin=(100,'K'), Tmax=(1154.78,'K')), NASAPolynomial(coeffs=[18.8859,0.0247323,-9.21207e-06,1.61172e-09,-1.0839e-13,4972.65,-58.2782], Tmin=(1154.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(77.0867,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Cds_S) + radical(ROOJ)"""),
)

species(
    label = 'CCC=C([O])[CH]OOO(2547)',
    structure = SMILES('CCC=C([O])[CH]OOO'),
    E0 = (-57.6598,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.196155,0.0767962,-3.82803e-05,-1.48839e-08,1.36729e-11,-6769.89,37.732], Tmin=(100,'K'), Tmax=(973.878,'K')), NASAPolynomial(coeffs=[21.9792,0.0212052,-7.31962e-06,1.34114e-09,-9.77906e-14,-12772.1,-77.305], Tmin=(973.878,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-57.6598,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=CCJO) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C[CH]C=C(O)COO[O](2548)',
    structure = SMILES('C[CH]C=C(O)COO[O]'),
    E0 = (-19.6424,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.232716,0.0821319,-6.34896e-05,1.56162e-08,2.19487e-12,-2200.3,35.4166], Tmin=(100,'K'), Tmax=(986.528,'K')), NASAPolynomial(coeffs=[19.9044,0.0230986,-8.11661e-06,1.43397e-09,-9.97817e-14,-7273.97,-67.038], Tmin=(986.528,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-19.6424,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_S) + radical(ROOJ)"""),
)

species(
    label = '[CH2]CC=C(O)COO[O](2549)',
    structure = SMILES('[CH2]CC=C(O)COO[O]'),
    E0 = (44.4913,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3010,987.5,1337.5,450,1655,3615,1277.5,1000,350,440,435,1725,200,800,960,1120,1280,1440,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.434098,0.0885637,-8.45233e-05,3.84025e-08,-6.04946e-12,5518.52,39.0325], Tmin=(100,'K'), Tmax=(1028.99,'K')), NASAPolynomial(coeffs=[19.8317,0.0229938,-8.19537e-06,1.42659e-09,-9.69643e-14,648.537,-62.7155], Tmin=(1028.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(44.4913,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(RCCJ) + radical(ROOJ)"""),
)

species(
    label = 'CC[C]=C([O])COOO(2550)',
    structure = SMILES('CC[C]=C([O])COOO'),
    E0 = (62.8869,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,180,180,180,180,1070.99,1146.68,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.165158,'amu*angstrom^2'), symmetry=1, barrier=(3.79731,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.165158,'amu*angstrom^2'), symmetry=1, barrier=(3.79731,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.165158,'amu*angstrom^2'), symmetry=1, barrier=(3.79731,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.165158,'amu*angstrom^2'), symmetry=1, barrier=(3.79731,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.165158,'amu*angstrom^2'), symmetry=1, barrier=(3.79731,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.165158,'amu*angstrom^2'), symmetry=1, barrier=(3.79731,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.139711,0.0889113,-9.04902e-05,4.83775e-08,-1.03727e-11,7714.46,37.4085], Tmin=(100,'K'), Tmax=(1127.35,'K')), NASAPolynomial(coeffs=[16.3548,0.0303865,-1.26199e-05,2.32839e-09,-1.60867e-13,3995.44,-44.1452], Tmin=(1127.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(62.8869,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Cds_S) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C[CH]C=C([O])COOO(2551)',
    structure = SMILES('C[CH]C=C([O])COOO'),
    E0 = (-33.8423,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.395797,0.084704,-7.57597e-05,3.43308e-08,-6.13472e-12,-3901.98,36.7546], Tmin=(100,'K'), Tmax=(1358.22,'K')), NASAPolynomial(coeffs=[20.1251,0.0242702,-9.01836e-06,1.57202e-09,-1.05089e-13,-9476.43,-68.53], Tmin=(1358.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-33.8423,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ) + radical(Allyl_S)"""),
)

species(
    label = '[CH2]CC=C([O])COOO(2552)',
    structure = SMILES('[CH2]CC=C([O])COOO'),
    E0 = (30.2914,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3010,987.5,1337.5,450,1655,350,440,435,1725,200,800,900,1000,1100,1200,1300,1400,1500,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.269315,0.0874026,-8.43615e-05,4.1881e-08,-8.25524e-12,3802.39,39.1855], Tmin=(100,'K'), Tmax=(1229.65,'K')), NASAPolynomial(coeffs=[18.3015,0.0269907,-1.06653e-05,1.92473e-09,-1.31502e-13,-764.604,-54.2467], Tmin=(1229.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(30.2914,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ) + radical(RCCJ)"""),
)

species(
    label = 'CCC=C([O])C[O](1966)',
    structure = SMILES('CCC=C([O])C[O]'),
    E0 = (-56.7318,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,180,375.838,803.879,2747.97],'cm^-1')),
        HinderedRotor(inertia=(0.522075,'amu*angstrom^2'), symmetry=1, barrier=(12.0035,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00223968,'amu*angstrom^2'), symmetry=1, barrier=(12.002,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.522102,'amu*angstrom^2'), symmetry=1, barrier=(12.0042,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.51918,0.0582797,-4.76055e-05,2.39051e-08,-5.44897e-12,-6737.06,26.9743], Tmin=(100,'K'), Tmax=(991.346,'K')), NASAPolynomial(coeffs=[6.56751,0.0379101,-1.67843e-05,3.17817e-09,-2.22e-13,-7737.98,2.66288], Tmin=(991.346,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-56.7318,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ) + radical(CCOJ)"""),
)

species(
    label = '[O]O[O](99)',
    structure = SMILES('[O]O[O]'),
    E0 = (192.544,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([767.866,3898.78,3898.78],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (47.9982,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3633.48,'J/mol'), sigma=(5.77645,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=567.54 K, Pc=42.77 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.47471,0.00468945,-6.33881e-06,3.99263e-09,-7.67821e-13,23182.7,11.3223], Tmin=(100,'K'), Tmax=(1873.32,'K')), NASAPolynomial(coeffs=[2.72412,0.000672229,1.3778e-06,-3.54926e-10,2.60865e-14,24450,18.0465], Tmin=(1873.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.544,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsOs) + group(O2s-OsH) + group(O2s-OsH) + radical(ROOJ) + radical(ROOJ)"""),
)

species(
    label = 'C=C([O])[CH]CC(1689)',
    structure = SMILES('[CH2]C([O])=CCC'),
    E0 = (29.6155,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,331.527,331.596],'cm^-1')),
        HinderedRotor(inertia=(0.0015329,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.110575,'amu*angstrom^2'), symmetry=1, barrier=(8.63469,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.110596,'amu*angstrom^2'), symmetry=1, barrier=(8.63437,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.28782,0.0517025,-2.50268e-05,-6.51833e-09,7.14989e-12,3666.72,23.8661], Tmin=(100,'K'), Tmax=(960.289,'K')), NASAPolynomial(coeffs=[12.8497,0.0219907,-7.43271e-06,1.27279e-09,-8.66518e-14,595.563,-35.8738], Tmin=(960.289,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(29.6155,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ) + radical(C=C(O)CJ)"""),
)

species(
    label = 'CC[CH][C]=O(1721)',
    structure = SMILES('CC[CH][C]=O'),
    E0 = (100.387,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,663.527],'cm^-1')),
        HinderedRotor(inertia=(0.00207667,'amu*angstrom^2'), symmetry=1, barrier=(15.6396,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.314583,'amu*angstrom^2'), symmetry=1, barrier=(7.23289,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.6392,'amu*angstrom^2'), symmetry=1, barrier=(83.6723,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.02045,0.0379613,-2.55997e-05,9.29986e-09,-1.39601e-12,12149.6,19.3286], Tmin=(100,'K'), Tmax=(1546.99,'K')), NASAPolynomial(coeffs=[9.61093,0.0183349,-6.56952e-06,1.09894e-09,-7.07097e-14,9801.14,-20.6029], Tmin=(1546.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(100.387,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(CCJCHO)"""),
)

species(
    label = 'CCC1O[C]1COO[O](2553)',
    structure = SMILES('CCC1O[C]1COO[O]'),
    E0 = (116.13,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0617197,0.0844422,-7.71328e-05,2.9141e-08,1.95215e-13,14111.4,33.8119], Tmin=(100,'K'), Tmax=(806.956,'K')), NASAPolynomial(coeffs=[15.0576,0.0288343,-8.57377e-06,1.2567e-09,-7.47395e-14,11081.5,-39.0957], Tmin=(806.956,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(116.13,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(ROOJ) + radical(C2CsJO)"""),
)

species(
    label = 'CCC1OOOC[C]1[O](2554)',
    structure = SMILES('CCC1OOOC[C]1[O]'),
    E0 = (78.6873,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.94112,0.0925753,-9.05907e-05,4.61942e-08,-9.05277e-12,9655.55,29.6867], Tmin=(100,'K'), Tmax=(1399.07,'K')), NASAPolynomial(coeffs=[20.2124,0.0225031,-5.17804e-06,5.93468e-10,-2.8601e-14,4675.38,-76.1151], Tmin=(1399.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(78.6873,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(123trioxane) + radical(C2CsJOH) + radical(CC(C)OJ)"""),
)

species(
    label = 'CH2(S)(24)',
    structure = SMILES('[CH2]'),
    E0 = (418.921,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1358.21,2621.43,3089.55],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19331,-0.00233105,8.15676e-06,-6.62986e-09,1.93233e-12,50366.2,-0.746734], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.13502,0.00289594,-8.16668e-07,1.13573e-10,-6.36263e-15,50504.1,4.06031], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(418.921,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'CC=C([O])COO[O](2555)',
    structure = SMILES('CC=C([O])COO[O]'),
    E0 = (-0.30475,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,200,800,960,1120,1280,1440,1600],'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 = (118.088,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.716297,0.0699335,-7.19259e-05,3.93702e-08,-8.62258e-12,83.5664,31.7072], Tmin=(100,'K'), Tmax=(1108.1,'K')), NASAPolynomial(coeffs=[13.5486,0.0236116,-9.22165e-06,1.64555e-09,-1.11504e-13,-2760.35,-31.5187], Tmin=(1108.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-0.30475,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ) + radical(ROOJ)"""),
)

species(
    label = 'CCC=C1COO1(1975)',
    structure = SMILES('CCC=C1COO1'),
    E0 = (32.1945,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,2750,3150,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.7561,0.0347559,3.23573e-05,-6.02318e-08,2.32249e-11,3965.58,24.9512], Tmin=(100,'K'), Tmax=(1026.74,'K')), NASAPolynomial(coeffs=[11.905,0.0304364,-1.27849e-05,2.4876e-09,-1.81143e-13,25.1181,-33.3196], Tmin=(1026.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(32.1945,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cyclobutane)"""),
)

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,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,29226.7,5.11107], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,29226.7,5.11085], Tmin=(4383.16,'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 = 'CCC=C1COOO1(2556)',
    structure = SMILES('CCC=C1COOO1'),
    E0 = (-13.5951,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.74504,0.0271163,7.56346e-05,-1.16676e-07,4.60136e-11,-1533.67,29.2944], Tmin=(100,'K'), Tmax=(967.307,'K')), NASAPolynomial(coeffs=[15.7986,0.0252943,-8.83238e-06,1.70062e-09,-1.29473e-13,-6886.07,-51.6517], Tmin=(967.307,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-13.5951,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsOs) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cyclopentane)"""),
)

species(
    label = 'CCC=C1COOOO1(2557)',
    structure = SMILES('CCC=C1COOOO1'),
    E0 = (0.95187,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.16856,0.0330718,8.71539e-05,-1.37886e-07,5.40803e-11,242.456,31.0675], Tmin=(100,'K'), Tmax=(988.342,'K')), NASAPolynomial(coeffs=[21.2664,0.0244439,-1.01056e-05,2.15596e-09,-1.71912e-13,-7281.55,-83.623], Tmin=(988.342,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(0.95187,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsOs) + group(O2s-OsOs) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cyclohexanone)"""),
)

species(
    label = 'CC[CH]C(=O)CO[O](1785)',
    structure = SMILES('CCC=C([O])CO[O]'),
    E0 = (-58.9272,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3010,987.5,1337.5,450,1655,350,440,435,1725,492.5,1135,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,294.152,294.159,3815.49],'cm^-1')),
        HinderedRotor(inertia=(0.177693,'amu*angstrom^2'), symmetry=1, barrier=(10.9092,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.177679,'amu*angstrom^2'), symmetry=1, barrier=(10.9091,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.177731,'amu*angstrom^2'), symmetry=1, barrier=(10.9092,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.177678,'amu*angstrom^2'), symmetry=1, barrier=(10.9091,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.640888,0.0756591,-7.60294e-05,4.33129e-08,-1.02459e-11,-6967.81,30.7825], Tmin=(100,'K'), Tmax=(1009.48,'K')), NASAPolynomial(coeffs=[11.0892,0.0342594,-1.45147e-05,2.68919e-09,-1.85618e-13,-9077.34,-19.7234], Tmin=(1009.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-58.9272,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(ROOJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CCC=[C]COO[O](2558)',
    structure = SMILES('CCC=[C]COO[O]'),
    E0 = (291.645,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,200,800,960,1120,1280,1440,1600],'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 = (116.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.891433,0.0690029,-5.96405e-05,2.86508e-08,-5.79082e-12,35188.2,32.9079], Tmin=(100,'K'), Tmax=(1156.61,'K')), NASAPolynomial(coeffs=[10.9151,0.0343371,-1.46825e-05,2.73705e-09,-1.8959e-13,32869.5,-16.9089], Tmin=(1156.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(291.645,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(ROOJ) + radical(Cds_S)"""),
)

species(
    label = 'H(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,25472.7,-0.459785], Tmin=(4383.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'CC=CC(=O)COO[O](2559)',
    structure = SMILES('CC=CC(=O)COO[O]'),
    E0 = (-48.2863,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,375,552.5,462.5,1710,200,800,960,1120,1280,1440,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.808995,0.075473,-7.14834e-05,3.78068e-08,-8.54788e-12,-5696.98,32.2862], Tmin=(100,'K'), Tmax=(1029.5,'K')), NASAPolynomial(coeffs=[10.1157,0.0393131,-1.87978e-05,3.68962e-09,-2.63002e-13,-7613.23,-12.8838], Tmin=(1029.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-48.2863,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + radical(ROOJ)"""),
)

species(
    label = 'CH3(18)',
    structure = SMILES('[CH3]'),
    E0 = (136.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([604.263,1333.71,1492.19,2836.77,2836.77,3806.92],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(136.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH3""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C=CC(=O)COO[O](2560)',
    structure = SMILES('C=CC(=O)COO[O]'),
    E0 = (-12.2607,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,375,552.5,462.5,1710,200,800,960,1120,1280,1440,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (117.08,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.32156,0.0616024,-5.73956e-05,2.83687e-08,-5.84138e-12,-1380.45,28.6308], Tmin=(100,'K'), Tmax=(1137.31,'K')), NASAPolynomial(coeffs=[10.7778,0.0283441,-1.35311e-05,2.65628e-09,-1.89351e-13,-3531.38,-18.2068], Tmin=(1137.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-12.2607,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + radical(ROOJ)"""),
)

species(
    label = 'C[CH]CC(=O)COO[O](2561)',
    structure = SMILES('C[CH]CC(=O)COO[O]'),
    E0 = (32.1609,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,375,552.5,462.5,1710,200,800,933.333,1066.67,1200,1333.33,1466.67,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.301004,0.0830515,-8.1514e-05,4.36283e-08,-9.63498e-12,3999.88,36.6099], Tmin=(100,'K'), Tmax=(1077.6,'K')), NASAPolynomial(coeffs=[13.0095,0.0358781,-1.58493e-05,3.00421e-09,-2.1027e-13,1260.96,-25.6508], Tmin=(1077.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(32.1609,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(ROOJ) + radical(CCJCC=O)"""),
)

species(
    label = '[CH2]CCC(=O)COO[O](2562)',
    structure = SMILES('[CH2]CCC(=O)COO[O]'),
    E0 = (37.5052,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,375,552.5,462.5,1710,200,800,933.333,1066.67,1200,1333.33,1466.67,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.198294,0.0882247,-9.73272e-05,6.04703e-08,-1.55879e-11,4643.82,36.2779], Tmin=(100,'K'), Tmax=(929.56,'K')), NASAPolynomial(coeffs=[11.6583,0.0389105,-1.77501e-05,3.3984e-09,-2.38649e-13,2513.28,-18.173], Tmin=(929.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(37.5052,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(RCCJ) + radical(ROOJ)"""),
)

species(
    label = 'CCCC(=O)[CH]OO[O](2563)',
    structure = SMILES('CCCC(=O)[CH]OO[O]'),
    E0 = (-29.2564,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.122027,0.0906366,-0.000103783,6.81877e-08,-1.86573e-11,-3383.73,34.5234], Tmin=(100,'K'), Tmax=(877.428,'K')), NASAPolynomial(coeffs=[11.0314,0.0409031,-1.87618e-05,3.5885e-09,-2.51432e-13,-5298.17,-16.6815], Tmin=(877.428,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-29.2564,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(OCJC=O) + radical(ROOJ)"""),
)

species(
    label = 'CC[CH][C]1COOOO1(2564)',
    structure = SMILES('CC[CH][C]1COOOO1'),
    E0 = (249.876,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.820224,0.0508689,2.69247e-05,-6.51476e-08,2.58363e-11,30184.1,32.1547], Tmin=(100,'K'), Tmax=(1048.14,'K')), NASAPolynomial(coeffs=[16.466,0.0361133,-1.62916e-05,3.25917e-09,-2.39961e-13,24435,-55.8421], Tmin=(1048.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(249.876,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Cyclohexane) + radical(CCJCOOH) + radical(C2CsJOO)"""),
)

species(
    label = 'CC=CC(=O)COOO(2565)',
    structure = SMILES('CC=CC(=O)COOO'),
    E0 = (-200.291,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.550978,0.0791643,-6.77443e-05,3.03059e-08,-5.67967e-12,-23968.2,32.4399], Tmin=(100,'K'), Tmax=(1230.17,'K')), NASAPolynomial(coeffs=[12.9681,0.0387891,-1.85131e-05,3.62602e-09,-2.57695e-13,-27023.3,-30.0379], Tmin=(1230.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-200.291,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H)"""),
)

species(
    label = 'CCC1OOCC1=O(2566)',
    structure = SMILES('CCC1OOCC1=O'),
    E0 = (-279.43,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.37149,0.0342789,6.56528e-05,-1.10403e-07,4.42331e-11,-33491.9,26.8585], Tmin=(100,'K'), Tmax=(976.863,'K')), NASAPolynomial(coeffs=[17.9748,0.024654,-9.18315e-06,1.82759e-09,-1.40819e-13,-39520.3,-67.1069], Tmin=(976.863,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-279.43,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(Cyclopentane)"""),
)

species(
    label = '[CH2]C(C)C(=O)COO[O](2567)',
    structure = SMILES('[CH2]C(C)C(=O)COO[O]'),
    E0 = (37.009,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,960,1120,1280,1440,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.182465,0.0962558,-0.000115396,7.56994e-08,-2.01521e-11,4598.1,36.0693], Tmin=(100,'K'), Tmax=(910.784,'K')), NASAPolynomial(coeffs=[13.5362,0.0360043,-1.61631e-05,3.06204e-09,-2.13438e-13,2099.21,-28.833], Tmin=(910.784,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(37.009,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + radical(CJC(C)C=O) + radical(ROOJ)"""),
)

species(
    label = 'CCC([C]=O)COO[O](2568)',
    structure = SMILES('CCC([C]=O)COO[O]'),
    E0 = (1.70365,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,960,1120,1280,1440,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.26361,0.0845228,-8.67821e-05,4.93612e-08,-1.15855e-11,337.532,36.6586], Tmin=(100,'K'), Tmax=(1018.77,'K')), NASAPolynomial(coeffs=[12.5183,0.0364072,-1.59384e-05,3.00218e-09,-2.09255e-13,-2159.41,-22.691], Tmin=(1018.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(1.70365,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(ROOJ) + radical(CC(C)CJ=O)"""),
)

species(
    label = 'CCC1OOOCC1=O(2569)',
    structure = SMILES('CCC1OOOCC1=O'),
    E0 = (-264.883,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.797273,0.0402,7.73322e-05,-1.31887e-07,5.24491e-11,-31715.9,28.6239], Tmin=(100,'K'), Tmax=(995.325,'K')), NASAPolynomial(coeffs=[23.47,0.0237595,-1.0432e-05,2.27736e-09,-1.82808e-13,-39928.2,-99.2346], Tmin=(995.325,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-264.883,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsOs) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(Cyclohexanone)"""),
)

species(
    label = 'C=C([CH]CC)OOO[O](2570)',
    structure = SMILES('[CH2]C(=CCC)OOO[O]'),
    E0 = (240.264,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,200,800,933.333,1066.67,1200,1333.33,1466.67,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.092013,0.0754548,-5.23798e-05,7.76137e-09,4.36331e-12,29047.2,39.688], Tmin=(100,'K'), Tmax=(977.079,'K')), NASAPolynomial(coeffs=[18.1809,0.0240789,-8.32166e-06,1.4537e-09,-1.00441e-13,24429.9,-52.7002], Tmin=(977.079,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(240.264,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsOs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(ROOJ) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH]CC(84)',
    structure = SMILES('[CH]CC'),
    E0 = (328.221,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,329.618,329.728,2894.73],'cm^-1')),
        HinderedRotor(inertia=(0.00155177,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00155305,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.00369,0.0161455,1.44262e-05,-2.62504e-08,1.0194e-11,39516.8,12.6847], Tmin=(100,'K'), Tmax=(1003.28,'K')), NASAPolynomial(coeffs=[6.63831,0.0156477,-5.75061e-06,1.05872e-09,-7.51278e-14,38083.3,-8.37194], Tmin=(1003.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(328.221,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet)"""),
)

species(
    label = '[O]OOC[C]=O(2571)',
    structure = SMILES('[O]OOC[C]=O'),
    E0 = (90.9977,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1855,455,950,529.598,529.599,529.603,529.603,1404.81],'cm^-1')),
        HinderedRotor(inertia=(0.13302,'amu*angstrom^2'), symmetry=1, barrier=(3.05839,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0153664,'amu*angstrom^2'), symmetry=1, barrier=(3.0584,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.869597,'amu*angstrom^2'), symmetry=1, barrier=(19.9937,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (90.0349,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.03199,0.0388353,-3.88225e-05,1.91823e-08,-3.69297e-12,11019.1,23.4073], Tmin=(100,'K'), Tmax=(1271.72,'K')), NASAPolynomial(coeffs=[11.5822,0.00879649,-3.39142e-06,6.08344e-10,-4.16117e-14,8590.07,-24.9625], Tmin=(1271.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(90.9977,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(170.447,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + radical(CsCJ=O) + radical(ROOJ)"""),
)

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,-1.43375e-09,2.58635e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.97591,0.0016414,-7.19719e-07,1.25377e-10,-7.91522e-15,-1025.85,5.53754], 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 = (59.9479,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (86.9127,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (187.11,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (146.859,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (227.432,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (79.6336,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (90.7708,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (133.715,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (125.194,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (53.0731,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (171.292,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-22.9502,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (222.16,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (334.997,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (208.266,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (79.5451,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (418.628,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (59.9479,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (229.41,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (0.95187,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (184.078,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (534.65,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (163.506,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (135.23,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (157.263,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (156.749,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (142.483,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (249.876,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (2.02302,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (69.0978,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (231.774,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (144.685,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (-14.0802,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (554.064,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (419.219,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CC[CH]C(=O)COO[O](2543)'],
    products = ['O2(2)', 'CCC1OCC1=O(1979)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(2.04e+11,'s^-1'), n=0, Ea=(82.8981,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3OO;C_rad/H/NonDeC_intra;OO_intra]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction2',
    reactants = ['CC[CH]C(=O)COO[O](2543)'],
    products = ['CC[CH]C1([O])COOO1(2544)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.72e+06,'s^-1'), n=1.2, Ea=(109.863,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS_D;doublebond_intra_HNd;radadd_intra] for rate rule [R6_SSS_D;doublebond_intra_HNd;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic
Ea raised from 109.5 to 109.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH2]OO[O](222)', 'CCC=C=O(1723)'],
    products = ['CC[CH]C(=O)COO[O](2543)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(8.04,'m^3/(mol*s)'), n=1.68, Ea=(54.1828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;CsJ] for rate rule [Ck_O;CsJ-OsHH]
Euclidian distance = 1.41421356237
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['CC[CH]C(=O)COO[O](2543)'],
    products = ['CCC=C(O)[CH]OO[O](2545)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(7.65528e+06,'s^-1'), n=1.92506, Ea=(169.809,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;Cs_H_out] + [R3H_SS_2Cd;Y_rad_out;Cs_H_out] for rate rule [R3H_SS_2Cd;O_rad_out;Cs_H_out_OOH/H]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction5',
    reactants = ['CC[C]=C(O)COO[O](2546)'],
    products = ['CC[CH]C(=O)COO[O](2543)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(4.96975e+09,'s^-1'), n=0.933333, Ea=(150.345,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_Cs;XH_out] for rate rule [R3H_DS;Cd_rad_out_Cs;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CC[CH]C(=O)COO[O](2543)'],
    products = ['CCC=C([O])[CH]OOO(2547)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(657459,'s^-1'), n=1.87237, Ea=(102.584,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R4H_SSS;O_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CC[CH]C(=O)COO[O](2543)'],
    products = ['C[CH]C=C(O)COO[O](2548)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(2.22e+06,'s^-1','*|/',3), n=1.78, Ea=(113.721,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 289 used for R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC
Exact match found for rate rule [R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]CC=C(O)COO[O](2549)'],
    products = ['CC[CH]C(=O)COO[O](2543)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(484628,'s^-1'), n=1.705, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSMS;C_rad_out_2H;XH_out] for rate rule [R5H_SSMS;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['CC[C]=C([O])COOO(2550)'],
    products = ['CC[CH]C(=O)COO[O](2543)'],
    transitionState = 'TS9',
    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_Cs;O_H_out]
Euclidian distance = 4.58257569496
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['CC[CH]C(=O)COO[O](2543)'],
    products = ['C[CH]C=C([O])COOO(2551)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(2.74e+06,'s^-1'), n=0.99, Ea=(76.0233,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 267 used for R7H_OOCCCC(Cs/Cs);O_rad_out;Cs_H_out_H/NonDeC
Exact match found for rate rule [R7H_OOCCCC(Cs/Cs);O_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]CC=C([O])COOO(2552)'],
    products = ['CC[CH]C(=O)COO[O](2543)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(2.27e+06,'s^-1'), n=1.5, Ea=(141.001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R8H;C_rad_out_2H;XH_out] for rate rule [R8H;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['O2(2)', 'CCC=C([O])C[O](1966)'],
    products = ['CC[CH]C(=O)COO[O](2543)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(7.75733e+07,'m^3/(mol*s)'), n=-0.180109, Ea=(42.4033,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDe;Y_rad] for rate rule [O_rad/NonDe;O2_birad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.2 to 42.4 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction13',
    reactants = ['[O]O[O](99)', 'C=C([O])[CH]CC(1689)'],
    products = ['CC[CH]C(=O)COO[O](2543)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.74095e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_rad/NonDe] for rate rule [C_rad/H2/Cd;O_rad/NonDe]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]OO[O](222)', 'CC[CH][C]=O(1721)'],
    products = ['CC[CH]C(=O)COO[O](2543)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(5.40574e+06,'m^3/(mol*s)'), n=0.104005, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C_pri_rad] for rate rule [Y_rad;C_rad/H2/O]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction15',
    reactants = ['CC[CH]C(=O)COO[O](2543)'],
    products = ['CCC1O[C]1COO[O](2553)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(3.473e+12,'s^-1'), n=0.247, Ea=(231.216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_secNd;radadd_intra] for rate rule [R3_D;doublebond_intra_secNd_HNd;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction16',
    reactants = ['CC[CH]C(=O)COO[O](2543)'],
    products = ['CCC1OOOC[C]1[O](2554)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(684195,'s^-1'), n=1.09371, Ea=(102.495,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS_D;doublebond_intra;radadd_intra] for rate rule [R6_SSS_D;doublebond_intra;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction17',
    reactants = ['CH2(S)(24)', 'CC=C([O])COO[O](2555)'],
    products = ['CC[CH]C(=O)COO[O](2543)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.87e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.146, Ea=(0.0118826,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 6 used for carbene;C_pri/Cd
Exact match found for rate rule [carbene;C_pri/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CC[CH]C(=O)COO[O](2543)'],
    products = ['O2(2)', 'CCC=C1COO1(1975)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(3.11355e+11,'s^-1'), n=0, Ea=(82.8981,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3OO_SS;Y_rad_intra;OO_intra]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction19',
    reactants = ['CC[CH]C(=O)COO[O](2543)'],
    products = ['O(4)', 'CCC=C1COOO1(2556)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(9.14131e+09,'s^-1'), n=0.54, Ea=(252.36,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnOO;Y_rad_intra;OOJ] + [R4OO;Y_rad_intra;OO] for rate rule [R4OO;Y_rad_intra;OOJ]
Euclidian distance = 1.0
family: Cyclic_Ether_Formation
Ea raised from 250.9 to 252.4 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction20',
    reactants = ['CC[CH]C(=O)COO[O](2543)'],
    products = ['CCC=C1COOOO1(2557)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(3.21e+10,'s^-1'), n=0.137, Ea=(23.9021,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSSSS;Y_rad_out;Ypri_rad_out] for rate rule [R6_SSSSS;O_rad;Opri_rad]
Euclidian distance = 1.41421356237
family: Birad_recombination
Ea raised from 17.8 to 23.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction21',
    reactants = ['O(4)', 'CC[CH]C(=O)CO[O](1785)'],
    products = ['CC[CH]C(=O)COO[O](2543)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(54738.4,'m^3/(mol*s)'), n=0.884925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad
Exact match found for rate rule [O_rad/NonDe;O_birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -2.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction22',
    reactants = ['O(4)', 'CCC=[C]COO[O](2558)'],
    products = ['CC[CH]C(=O)COO[O](2543)'],
    transitionState = 'TS22',
    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 [Cd_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['H(3)', 'CC=CC(=O)COO[O](2559)'],
    products = ['CC[CH]C(=O)COO[O](2543)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(4.81571,'m^3/(mol*s)'), n=1.94461, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-OneDeH;HJ] for rate rule [Cds-CsH_Cds-COH;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond
Ea raised from -2.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction24',
    reactants = ['CH3(18)', 'C=CC(=O)COO[O](2560)'],
    products = ['CC[CH]C(=O)COO[O](2543)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(0.0263591,'m^3/(mol*s)'), n=2.28811, Ea=(11.3029,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-OneDeH;CsJ-HHH] for rate rule [Cds-HH_Cds-COH;CsJ-HHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C[CH]CC(=O)COO[O](2561)'],
    products = ['CC[CH]C(=O)COO[O](2543)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.682e+10,'s^-1'), n=0.35, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/CO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2]CCC(=O)COO[O](2562)'],
    products = ['CC[CH]C(=O)COO[O](2543)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(25000,'s^-1'), n=2.28, Ea=(119.244,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/OneDe] for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/CO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction27',
    reactants = ['CC[CH]C(=O)COO[O](2543)'],
    products = ['CCCC(=O)[CH]OO[O](2563)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(3.03437e+07,'s^-1'), n=1.66522, Ea=(165.433,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_OOH/H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction28',
    reactants = ['CC[CH]C(=O)COO[O](2543)'],
    products = ['CC[CH][C]1COOOO1(2564)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(463580,'s^-1'), n=1.14062, Ea=(272.827,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS;multiplebond_intra;radadd_intra] for rate rule [R6_SSS_CO;carbonyl_intra;radadd_intra_O]
Euclidian distance = 1.73205080757
family: Intra_R_Add_Endocyclic
Ea raised from 269.1 to 272.8 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction29',
    reactants = ['CC[CH]C(=O)COO[O](2543)'],
    products = ['CC=CC(=O)COOO(2565)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(4.25221e+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 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction30',
    reactants = ['CC[CH]C(=O)COO[O](2543)'],
    products = ['O(4)', 'CCC1OOCC1=O(2566)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(1.0895e+10,'s^-1'), n=0.53, Ea=(92.048,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnOO;C_rad/H/NonDeC_intra;OOJ] + [R4OO;C_rad/H/NonDeC_intra;OO] for rate rule [R4OO;C_rad/H/NonDeC_intra;OOJ]
Euclidian distance = 1.0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH2]C(C)C(=O)COO[O](2567)'],
    products = ['CC[CH]C(=O)COO[O](2543)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(5.59192e+09,'s^-1'), n=1.025, Ea=(194.765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;CH3] for rate rule [cCs(-HC)CJ;CsJ-HH;CH3]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction32',
    reactants = ['CCC([C]=O)COO[O](2568)'],
    products = ['CC[CH]C(=O)COO[O](2543)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(1.29612e+11,'s^-1'), n=0.58375, Ea=(142.981,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HC)CJ;CJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction33',
    reactants = ['CC[CH]C(=O)COO[O](2543)'],
    products = ['CCC1OOOCC1=O(2569)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(3.21e+10,'s^-1'), n=0.137, Ea=(8.87008,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSSSS;Y_rad_out;Cpri_rad_out_single] for rate rule [R6_SSSSS;O_rad;Cpri_rad_out_H/NonDeC]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction34',
    reactants = ['C=C([CH]CC)OOO[O](2570)'],
    products = ['CC[CH]C(=O)COO[O](2543)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_R]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction35',
    reactants = ['[CH]CC(84)', '[O]OOC[C]=O(2571)'],
    products = ['CC[CH]C(=O)COO[O](2543)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [CO_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

network(
    label = '686',
    isomers = [
        'CC[CH]C(=O)COO[O](2543)',
    ],
    reactants = [
        ('O2(2)', 'CCC1OCC1=O(1979)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '686',
    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,
)

