Molecule SMILES: OC1CC(=O)CC1C=O
Rotational constants A, B, C (GHz): 3.07247, 1.12996, 0.94472
Dipole moment mu (Debye): 2.4843
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1224.3681
Zero-point vibrational energy (Hartree): 0.134222
Internal energy at 0 K (Hartree): -458.999105
Internal energy at 298.15 K (Hartree): -458.990349
Enthalpy at 298.15 K (Hartree): -458.989405
Free energy at 298.15 K (Hartree): -459.033455
Heat capacity at 298.15 K (cal/mol K): 31.807
Atomization energy at 0 K (kcal/mol): -1708.4258829681
Atomization energy at 298.15 K (kcal/mol): -1718.040575866
Atomization enthalpy at 298.15 K (kcal/mol): -1727.523491874
Atomization free energy at 298.15 K (kcal/mol): -1593.584833369