Molecule SMILES: CC(O)(C#N)C1CC1
Rotational constants A, B, C (GHz): 3.05786, 1.66439, 1.41135
Dipole moment mu (Debye): 3.151
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.299
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 951.9988
Zero-point vibrational energy (Hartree): 0.140504
Internal energy at 0 K (Hartree): -363.862205
Internal energy at 298.15 K (Hartree): -363.853582
Enthalpy at 298.15 K (Hartree): -363.852638
Free energy at 298.15 K (Hartree): -363.895024
Heat capacity at 298.15 K (cal/mol K): 31.901
Atomization energy at 0 K (kcal/mol): -1650.7728660841
Atomization energy at 298.15 K (kcal/mol): -1660.471017679
Atomization enthalpy at 298.15 K (kcal/mol): -1669.954561196
Atomization free energy at 298.15 K (kcal/mol): -1537.61667815