Molecule SMILES: CC12COC1C=CCC2
Rotational constants A, B, C (GHz): 2.37646, 1.72948, 1.3064
Dipole moment mu (Debye): 2.0307
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1070.2799
Zero-point vibrational energy (Hartree): 0.184194
Internal energy at 0 K (Hartree): -387.09144
Internal energy at 298.15 K (Hartree): -387.083357
Enthalpy at 298.15 K (Hartree): -387.082413
Free energy at 298.15 K (Hartree): -387.123764
Heat capacity at 298.15 K (cal/mol K): 32.202
Atomization energy at 0 K (kcal/mol): -2039.033392181
Atomization energy at 298.15 K (kcal/mol): -2052.62586463
Atomization enthalpy at 298.15 K (kcal/mol): -2064.480764658
Atomization free energy at 298.15 K (kcal/mol): -1896.691133148