Molecule SMILES: CCN1CC(C#N)C1=O
Rotational constants A, B, C (GHz): 2.83979, 1.05278, 0.92077
Dipole moment mu (Debye): 5.8186
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1322.4017
Zero-point vibrational energy (Hartree): 0.135837
Internal energy at 0 K (Hartree): -418.045589
Internal energy at 298.15 K (Hartree): -418.03646
Enthalpy at 298.15 K (Hartree): -418.035516
Free energy at 298.15 K (Hartree): -418.080616
Heat capacity at 298.15 K (cal/mol K): 31.75
Atomization energy at 0 K (kcal/mol): -1713.395754248
Atomization energy at 298.15 K (kcal/mol): -1722.776386289
Atomization enthalpy at 298.15 K (kcal/mol): -1732.259302297
Atomization free energy at 298.15 K (kcal/mol): -1598.8753617481