Molecule SMILES: CC12C(O)C1C(O)C2=O
Rotational constants A, B, C (GHz): 2.1673, 1.71823, 1.2777
Dipole moment mu (Debye): 2.5583
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1043.4054
Zero-point vibrational energy (Hartree): 0.134182
Internal energy at 0 K (Hartree): -458.947778
Internal energy at 298.15 K (Hartree): -458.938988
Enthalpy at 298.15 K (Hartree): -458.938044
Free energy at 298.15 K (Hartree): -458.98097
Heat capacity at 298.15 K (cal/mol K): 32.947
Atomization energy at 0 K (kcal/mol): -1676.2177285251
Atomization energy at 298.15 K (kcal/mol): -1685.8110861171
Atomization enthalpy at 298.15 K (kcal/mol): -1695.294002125
Atomization free energy at 298.15 K (kcal/mol): -1560.650023504