Molecule SMILES: c1noc(=O)n1CC#N
Rotational constants A, B, C (GHz): 3.29961, 1.24134, 0.97314
Dipole moment mu (Debye): 3.5427
Isotropic polarizability alpha (Bohr^3): 59.92
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1112.8687
Zero-point vibrational energy (Hartree): 0.078133
Internal energy at 0 K (Hartree): -468.822682
Internal energy at 298.15 K (Hartree): -468.815226
Enthalpy at 298.15 K (Hartree): -468.814282
Free energy at 298.15 K (Hartree): -468.85602
Heat capacity at 298.15 K (cal/mol K): 25.799
Atomization energy at 0 K (kcal/mol): -1288.924821306
Atomization energy at 298.15 K (kcal/mol): -1294.9112571661
Atomization enthalpy at 298.15 K (kcal/mol): -1301.429193149
Atomization free energy at 298.15 K (kcal/mol): -1206.207839944