Molecule SMILES: CC(O)(CC1CC1)C=O
Rotational constants A, B, C (GHz): 2.84344, 0.95074, 0.90376
Dipole moment mu (Debye): 2.9309
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1413.2678
Zero-point vibrational energy (Hartree): 0.179031
Internal energy at 0 K (Hartree): -424.221844
Internal energy at 298.15 K (Hartree): -424.211421
Enthalpy at 298.15 K (Hartree): -424.210477
Free energy at 298.15 K (Hartree): -424.258127
Heat capacity at 298.15 K (cal/mol K): 37.779
Atomization energy at 0 K (kcal/mol): -1984.187223054
Atomization energy at 298.15 K (kcal/mol): -1996.310696934
Atomization enthalpy at 298.15 K (kcal/mol): -2008.165596962
Atomization free energy at 298.15 K (kcal/mol): -1844.07324848