Molecule SMILES: C1C(COCO1)CC#N
Rotational constants A, B, C (GHz): 3.92098, 0.96148, 0.8133
Dipole moment mu (Debye): 3.7044
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1358.5146
Zero-point vibrational energy (Hartree): 0.149407
Internal energy at 0 K (Hartree): -439.09977
Internal energy at 298.15 K (Hartree): -439.09159
Enthalpy at 298.15 K (Hartree): -439.090646
Free energy at 298.15 K (Hartree): -439.133106
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1759.323137958
Atomization energy at 298.15 K (kcal/mol): -1770.187828784
Atomization enthalpy at 298.15 K (kcal/mol): -1780.263740797
Atomization free energy at 298.15 K (kcal/mol): -1637.1082301