Molecule SMILES: CC1(CC=CC1=O)C
Rotational constants A, B, C (GHz): 2.61333, 2.27485, 1.66427
Dipole moment mu (Debye): 3.3478
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 869.771
Zero-point vibrational energy (Hartree): 0.153375
Internal energy at 0 K (Hartree): -347.852325
Internal energy at 298.15 K (Hartree): -347.844325
Enthalpy at 298.15 K (Hartree): -347.843381
Free energy at 298.15 K (Hartree): -347.88458
Heat capacity at 298.15 K (cal/mol K): 30.283
Atomization energy at 0 K (kcal/mol): -1793.1772485081
Atomization energy at 298.15 K (kcal/mol): -1804.1555184631
Atomization enthalpy at 298.15 K (kcal/mol): -1814.232057985
Atomization free energy at 298.15 K (kcal/mol): -1673.2897715311