Molecule SMILES: CC1CC1(C)C(=O)CO
Rotational constants A, B, C (GHz): 3.11391, 0.9909, 0.8792
Dipole moment mu (Debye): 3.5582
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1413.4303
Zero-point vibrational energy (Hartree): 0.179918
Internal energy at 0 K (Hartree): -424.240387
Internal energy at 298.15 K (Hartree): -424.230212
Enthalpy at 298.15 K (Hartree): -424.229268
Free energy at 298.15 K (Hartree): -424.275616
Heat capacity at 298.15 K (cal/mol K): 37.478
Atomization energy at 0 K (kcal/mol): -1995.8231224411
Atomization energy at 298.15 K (kcal/mol): -2008.1022185531
Atomization enthalpy at 298.15 K (kcal/mol): -2019.957118581
Atomization free energy at 298.15 K (kcal/mol): -1855.0477533811