Molecule SMILES: CC1C(=O)C2C(O)C12O
Rotational constants A, B, C (GHz): 1.99722, 1.54045, 1.43073
Dipole moment mu (Debye): 3.7022
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1046.3652
Zero-point vibrational energy (Hartree): 0.133215
Internal energy at 0 K (Hartree): -458.943452
Internal energy at 298.15 K (Hartree): -458.934378
Enthalpy at 298.15 K (Hartree): -458.933433
Free energy at 298.15 K (Hartree): -458.976795
Heat capacity at 298.15 K (cal/mol K): 33.882
Atomization energy at 0 K (kcal/mol): -1673.5031245911
Atomization energy at 298.15 K (kcal/mol): -1682.918269627
Atomization enthalpy at 298.15 K (kcal/mol): -1692.400558126
Atomization free energy at 298.15 K (kcal/mol): -1558.030173429