Molecule SMILES: OC12CC1CC=CC2=O
Rotational constants A, B, C (GHz): 2.41244, 1.91742, 1.24255
Dipole moment mu (Debye): 3.6038
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1003.5991
Zero-point vibrational energy (Hartree): 0.136771
Internal energy at 0 K (Hartree): -421.852625
Internal energy at 298.15 K (Hartree): -421.845109
Enthalpy at 298.15 K (Hartree): -421.844165
Free energy at 298.15 K (Hartree): -421.884283
Heat capacity at 298.15 K (cal/mol K): 30.072
Atomization energy at 0 K (kcal/mol): -1753.1842174111
Atomization energy at 298.15 K (kcal/mol): -1763.577648978
Atomization enthalpy at 298.15 K (kcal/mol): -1773.060564986
Atomization free energy at 298.15 K (kcal/mol): -1636.9099372561