Molecule SMILES: OCCC12CC(=O)C1O2
Rotational constants A, B, C (GHz): 5.16781, 0.79622, 0.75219
Dipole moment mu (Debye): 2.5648
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1475.1339
Zero-point vibrational energy (Hartree): 0.133699
Internal energy at 0 K (Hartree): -458.930602
Internal energy at 298.15 K (Hartree): -458.921781
Enthalpy at 298.15 K (Hartree): -458.920836
Free energy at 298.15 K (Hartree): -458.964931
Heat capacity at 298.15 K (cal/mol K): 31.998
Atomization energy at 0 K (kcal/mol): -1665.4396339411
Atomization energy at 298.15 K (kcal/mol): -1675.013538754
Atomization enthalpy at 298.15 K (kcal/mol): -1684.495827253
Atomization free energy at 298.15 K (kcal/mol): -1550.5854066531