Molecule SMILES: CC12OCC3C1C2C3=O
Rotational constants A, B, C (GHz): 3.05218, 1.64596, 1.34703
Dipole moment mu (Debye): 3.5053
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 979.5135
Zero-point vibrational energy (Hartree): 0.136098
Internal energy at 0 K (Hartree): -421.822974
Internal energy at 298.15 K (Hartree): -421.815628
Enthalpy at 298.15 K (Hartree): -421.814684
Free energy at 298.15 K (Hartree): -421.854532
Heat capacity at 298.15 K (cal/mol K): 29.029
Atomization energy at 0 K (kcal/mol): -1734.5779480521
Atomization energy at 298.15 K (kcal/mol): -1745.0780561491
Atomization enthalpy at 298.15 K (kcal/mol): -1754.560972157
Atomization free energy at 298.15 K (kcal/mol): -1618.240916997