Molecule SMILES: CC1OC11CC(=O)C1
Rotational constants A, B, C (GHz): 5.10853, 1.28963, 1.17833
Dipole moment mu (Debye): 2.4662
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1028.944
Zero-point vibrational energy (Hartree): 0.127715
Internal energy at 0 K (Hartree): -383.731785
Internal energy at 298.15 K (Hartree): -383.723995
Enthalpy at 298.15 K (Hartree): -383.723051
Free energy at 298.15 K (Hartree): -383.764178
Heat capacity at 298.15 K (cal/mol K): 28.956
Atomization energy at 0 K (kcal/mol): -1581.2040807991
Atomization energy at 298.15 K (kcal/mol): -1590.536394647
Atomization enthalpy at 298.15 K (kcal/mol): -1599.426942159
Atomization free energy at 298.15 K (kcal/mol): -1474.518138164