Molecule SMILES: OC12C3CC1C3CC2=O
Rotational constants A, B, C (GHz): 2.86701, 1.94024, 1.35118
Dipole moment mu (Debye): 2.4847
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 936.8231
Zero-point vibrational energy (Hartree): 0.137197
Internal energy at 0 K (Hartree): -421.811564
Internal energy at 298.15 K (Hartree): -421.804659
Enthalpy at 298.15 K (Hartree): -421.803715
Free energy at 298.15 K (Hartree): -421.842573
Heat capacity at 298.15 K (cal/mol K): 28.355
Atomization energy at 0 K (kcal/mol): -1727.418070362
Atomization energy at 298.15 K (kcal/mol): -1738.1949099281
Atomization enthalpy at 298.15 K (kcal/mol): -1747.677825936
Atomization free energy at 298.15 K (kcal/mol): -1610.7365368661