Molecule SMILES: CC1(C)C2CC1(CO)C2
Rotational constants A, B, C (GHz): 2.43606, 1.28625, 1.21187
Dipole moment mu (Debye): 1.435
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3376
Electronic spatial extent r2 (Bohr^2): 1214.1036
Zero-point vibrational energy (Hartree): 0.204806
Internal energy at 0 K (Hartree): -388.235373
Internal energy at 298.15 K (Hartree): -388.225642
Enthalpy at 298.15 K (Hartree): -388.224698
Free energy at 298.15 K (Hartree): -388.269668
Heat capacity at 298.15 K (cal/mol K): 37.359
Atomization energy at 0 K (kcal/mol): -2129.010025164
Atomization energy at 298.15 K (kcal/mol): -2143.3454682691
Atomization enthalpy at 298.15 K (kcal/mol): -2156.386360307
Atomization free energy at 298.15 K (kcal/mol): -1974.5336245981