Molecule SMILES: OC1CC2(O)CC1C2=O
Rotational constants A, B, C (GHz): 2.4653, 1.6008, 1.36515
Dipole moment mu (Debye): 5.2814
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1001.2015
Zero-point vibrational energy (Hartree): 0.135478
Internal energy at 0 K (Hartree): -458.956202
Internal energy at 298.15 K (Hartree): -458.948093
Enthalpy at 298.15 K (Hartree): -458.947149
Free energy at 298.15 K (Hartree): -458.988488
Heat capacity at 298.15 K (cal/mol K): 31.521
Atomization energy at 0 K (kcal/mol): -1681.5038643411
Atomization energy at 298.15 K (kcal/mol): -1691.524555562
Atomization enthalpy at 298.15 K (kcal/mol): -1701.0074715701
Atomization free energy at 298.15 K (kcal/mol): -1565.367636166