Molecule SMILES: CC1CC(O)C(O)C1=O
Rotational constants A, B, C (GHz): 2.18379, 1.69391, 1.22825
Dipole moment mu (Debye): 2.032
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1079.9499
Zero-point vibrational energy (Hartree): 0.159097
Internal energy at 0 K (Hartree): -460.197857
Internal energy at 298.15 K (Hartree): -460.189101
Enthalpy at 298.15 K (Hartree): -460.188157
Free energy at 298.15 K (Hartree): -460.231099
Heat capacity at 298.15 K (cal/mol K): 33.601
Atomization energy at 0 K (kcal/mol): -1832.8019318221
Atomization energy at 298.15 K (kcal/mol): -1844.193730208
Atomization enthalpy at 298.15 K (kcal/mol): -1854.862638226
Atomization free energy at 298.15 K (kcal/mol): -1703.894640479