Molecule SMILES: CC1=CC2C(CC2=O)C1
Rotational constants A, B, C (GHz): 3.36065, 1.22442, 1.0463
Dipole moment mu (Debye): 3.1536
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1197.668
Zero-point vibrational energy (Hartree): 0.159376
Internal energy at 0 K (Hartree): -385.922822
Internal energy at 298.15 K (Hartree): -385.914715
Enthalpy at 298.15 K (Hartree): -385.913771
Free energy at 298.15 K (Hartree): -385.955675
Heat capacity at 298.15 K (cal/mol K): 31.315
Atomization energy at 0 K (kcal/mol): -1933.5666995331
Atomization energy at 298.15 K (kcal/mol): -1945.3670062781
Atomization enthalpy at 298.15 K (kcal/mol): -1956.035914296
Atomization free energy at 298.15 K (kcal/mol): -1804.9273545331