Molecule SMILES: CC1CCN1C(=O)C#N
Rotational constants A, B, C (GHz): 2.90777, 1.23736, 0.92649
Dipole moment mu (Debye): 5.5274
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1243.1423
Zero-point vibrational energy (Hartree): 0.135608
Internal energy at 0 K (Hartree): -418.03446
Internal energy at 298.15 K (Hartree): -418.025341
Enthalpy at 298.15 K (Hartree): -418.024397
Free energy at 298.15 K (Hartree): -418.069214
Heat capacity at 298.15 K (cal/mol K): 31.798
Atomization energy at 0 K (kcal/mol): -1706.4122065871
Atomization energy at 298.15 K (kcal/mol): -1715.7991137181
Atomization enthalpy at 298.15 K (kcal/mol): -1725.2820297261
Atomization free energy at 298.15 K (kcal/mol): -1591.72050413