Molecule SMILES: OC1CC11C(O)CC1=O
Rotational constants A, B, C (GHz): 2.24405, 1.62418, 1.11111
Dipole moment mu (Debye): 2.0482
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1093.1696
Zero-point vibrational energy (Hartree): 0.133962
Internal energy at 0 K (Hartree): -458.946441
Internal energy at 298.15 K (Hartree): -458.937711
Enthalpy at 298.15 K (Hartree): -458.936766
Free energy at 298.15 K (Hartree): -458.980594
Heat capacity at 298.15 K (cal/mol K): 32.584
Atomization energy at 0 K (kcal/mol): -1675.3787489921
Atomization energy at 298.15 K (kcal/mol): -1685.0097571241
Atomization enthalpy at 298.15 K (kcal/mol): -1694.492045623
Atomization free energy at 298.15 K (kcal/mol): -1560.4140801201