Molecule SMILES: CC1OC2(CC=O)CC12
Rotational constants A, B, C (GHz): 4.44652, 0.88909, 0.84067
Dipole moment mu (Debye): 3.3661
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1413.9675
Zero-point vibrational energy (Hartree): 0.156685
Internal energy at 0 K (Hartree): -422.998171
Internal energy at 298.15 K (Hartree): -422.98906
Enthalpy at 298.15 K (Hartree): -422.988116
Free energy at 298.15 K (Hartree): -423.032993
Heat capacity at 298.15 K (cal/mol K): 33.212
Atomization energy at 0 K (kcal/mol): -1844.1730224111
Atomization energy at 298.15 K (kcal/mol): -1855.342682611
Atomization enthalpy at 298.15 K (kcal/mol): -1866.011590629
Atomization free energy at 298.15 K (kcal/mol): -1716.51321896