Molecule SMILES: OC1CC(=O)C1CC=O
Rotational constants A, B, C (GHz): 2.65562, 1.10689, 0.86311
Dipole moment mu (Debye): 5.1997
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1314.5429
Zero-point vibrational energy (Hartree): 0.132839
Internal energy at 0 K (Hartree): -458.970845
Internal energy at 298.15 K (Hartree): -458.961573
Enthalpy at 298.15 K (Hartree): -458.960629
Free energy at 298.15 K (Hartree): -459.006062
Heat capacity at 298.15 K (cal/mol K): 32.723
Atomization energy at 0 K (kcal/mol): -1690.6924786281
Atomization energy at 298.15 K (kcal/mol): -1699.983376882
Atomization enthalpy at 298.15 K (kcal/mol): -1709.46629289
Atomization free energy at 298.15 K (kcal/mol): -1576.395479332