Molecule SMILES: CC12OCC(CO1)C2=O
Rotational constants A, B, C (GHz): 2.22742, 1.95329, 1.69718
Dipole moment mu (Debye): 2.2238
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 916.8795
Zero-point vibrational energy (Hartree): 0.136263
Internal energy at 0 K (Hartree): -458.980995
Internal energy at 298.15 K (Hartree): -458.97332
Enthalpy at 298.15 K (Hartree): -458.972376
Free energy at 298.15 K (Hartree): -459.013018
Heat capacity at 298.15 K (cal/mol K): 29.359
Atomization energy at 0 K (kcal/mol): -1697.0616949781
Atomization energy at 298.15 K (kcal/mol): -1707.3547251051
Atomization enthalpy at 298.15 K (kcal/mol): -1716.837641113
Atomization free energy at 298.15 K (kcal/mol): -1580.7604319361