Molecule SMILES: CC(O)C1CC=CC1C
Rotational constants A, B, C (GHz): 2.49728, 1.30812, 0.96112
Dipole moment mu (Debye): 1.3351
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1306.0505
Zero-point vibrational energy (Hartree): 0.205526
Internal energy at 0 K (Hartree): -388.307159
Internal energy at 298.15 K (Hartree): -388.297491
Enthalpy at 298.15 K (Hartree): -388.296546
Free energy at 298.15 K (Hartree): -388.341166
Heat capacity at 298.15 K (cal/mol K): 37.387
Atomization energy at 0 K (kcal/mol): -2174.0563862381
Atomization energy at 298.15 K (kcal/mol): -2188.43136241
Atomization enthalpy at 298.15 K (kcal/mol): -2201.471626939
Atomization free energy at 298.15 K (kcal/mol): -2019.39926308