Molecule SMILES: CC1C(=O)CC11CN1C
Rotational constants A, B, C (GHz): 2.85129, 1.22355, 1.04601
Dipole moment mu (Debye): 2.5857
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1227.0016
Zero-point vibrational energy (Hartree): 0.168321
Internal energy at 0 K (Hartree): -403.127488
Internal energy at 298.15 K (Hartree): -403.1181
Enthalpy at 298.15 K (Hartree): -403.117156
Free energy at 298.15 K (Hartree): -403.161776
Heat capacity at 298.15 K (cal/mol K): 34.952
Atomization energy at 0 K (kcal/mol): -1913.0496652691
Atomization energy at 298.15 K (kcal/mol): -1924.9340582201
Atomization enthalpy at 298.15 K (kcal/mol): -1936.195962243
Atomization free energy at 298.15 K (kcal/mol): -1778.317207879