Molecule SMILES: CC1(C)C(O)C(=O)C1O
Rotational constants A, B, C (GHz): 1.84339, 1.84155, 1.20304
Dipole moment mu (Debye): 1.2251
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1101.8124
Zero-point vibrational energy (Hartree): 0.155867
Internal energy at 0 K (Hartree): -460.166194
Internal energy at 298.15 K (Hartree): -460.156183
Enthalpy at 298.15 K (Hartree): -460.155239
Free energy at 298.15 K (Hartree): -460.200369
Heat capacity at 298.15 K (cal/mol K): 36.871
Atomization energy at 0 K (kcal/mol): -1812.9331143551
Atomization energy at 298.15 K (kcal/mol): -1823.537388946
Atomization enthalpy at 298.15 K (kcal/mol): -1834.206296964
Atomization free energy at 298.15 K (kcal/mol): -1684.6112889091