Molecule SMILES: OCC(=O)C12CCC1O2
Rotational constants A, B, C (GHz): 3.87443, 1.08019, 0.92195
Dipole moment mu (Debye): 3.2979
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1257.4354
Zero-point vibrational energy (Hartree): 0.134108
Internal energy at 0 K (Hartree): -458.937271
Internal energy at 298.15 K (Hartree): -458.928787
Enthalpy at 298.15 K (Hartree): -458.927843
Free energy at 298.15 K (Hartree): -458.970856
Heat capacity at 298.15 K (cal/mol K): 31.287
Atomization energy at 0 K (kcal/mol): -1669.6244914621
Atomization energy at 298.15 K (kcal/mol): -1679.409866808
Atomization enthalpy at 298.15 K (kcal/mol): -1688.892782816
Atomization free energy at 298.15 K (kcal/mol): -1554.3033974781