Molecule SMILES: OC1CNC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.25545, 1.74877, 1.11733
Dipole moment mu (Debye): 5.8202
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1046.8992
Zero-point vibrational energy (Hartree): 0.113796
Internal energy at 0 K (Hartree): -453.996561
Internal energy at 298.15 K (Hartree): -453.988425
Enthalpy at 298.15 K (Hartree): -453.987481
Free energy at 298.15 K (Hartree): -454.029568
Heat capacity at 298.15 K (cal/mol K): 29.811
Atomization energy at 0 K (kcal/mol): -1546.297010147
Atomization energy at 298.15 K (kcal/mol): -1554.523025628
Atomization enthalpy at 298.15 K (kcal/mol): -1562.819949626
Atomization free energy at 298.15 K (kcal/mol): -1443.623987567