Molecule SMILES: CC1CC(C)(C=O)C1C
Rotational constants A, B, C (GHz): 1.90591, 1.44944, 1.33949
Dipole moment mu (Debye): 2.5396
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1193.3975
Zero-point vibrational energy (Hartree): 0.203191
Internal energy at 0 K (Hartree): -388.303546
Internal energy at 298.15 K (Hartree): -388.293224
Enthalpy at 298.15 K (Hartree): -388.292279
Free energy at 298.15 K (Hartree): -388.338438
Heat capacity at 298.15 K (cal/mol K): 38.536
Atomization energy at 0 K (kcal/mol): -2171.789196221
Atomization energy at 298.15 K (kcal/mol): -2185.7537815071
Atomization enthalpy at 298.15 K (kcal/mol): -2198.794046036
Atomization free energy at 298.15 K (kcal/mol): -2017.6874185281