Molecule SMILES: OC1C(=O)C2(O)CC12O
Rotational constants A, B, C (GHz): 1.97742, 1.88528, 1.18489
Dipole moment mu (Debye): 3.0329
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1030.0466
Zero-point vibrational energy (Hartree): 0.109135
Internal energy at 0 K (Hartree): -494.863766
Internal energy at 298.15 K (Hartree): -494.854642
Enthalpy at 298.15 K (Hartree): -494.853698
Free energy at 298.15 K (Hartree): -494.897398
Heat capacity at 298.15 K (cal/mol K): 33.133
Atomization energy at 0 K (kcal/mol): -1487.1662095681
Atomization energy at 298.15 K (kcal/mol): -1494.772246157
Atomization enthalpy at 298.15 K (kcal/mol): -1503.069170155
Atomization free energy at 298.15 K (kcal/mol): -1384.989546607