Molecule SMILES: C1C(=O)CC12COCO2
Rotational constants A, B, C (GHz): 4.52846, 1.05218, 1.0135
Dipole moment mu (Debye): 2.2001
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1183.0568
Zero-point vibrational energy (Hartree): 0.135078
Internal energy at 0 K (Hartree): -458.965898
Internal energy at 298.15 K (Hartree): -458.957997
Enthalpy at 298.15 K (Hartree): -458.957052
Free energy at 298.15 K (Hartree): -458.999311
Heat capacity at 298.15 K (cal/mol K): 29.454
Atomization energy at 0 K (kcal/mol): -1687.5881916051
Atomization energy at 298.15 K (kcal/mol): -1697.739404698
Atomization enthalpy at 298.15 K (kcal/mol): -1707.221693197
Atomization free energy at 298.15 K (kcal/mol): -1572.159166073