Molecule SMILES: OC(C#N)C1=CON=N1
Rotational constants A, B, C (GHz): 3.39327, 1.11536, 1.04119
Dipole moment mu (Debye): 3.7991
Isotropic polarizability alpha (Bohr^3): 60.38
HOMO energy (Hartree): -0.3024
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1119.6223
Zero-point vibrational energy (Hartree): 0.07694
Internal energy at 0 K (Hartree): -468.774159
Internal energy at 298.15 K (Hartree): -468.766433
Enthalpy at 298.15 K (Hartree): -468.765488
Free energy at 298.15 K (Hartree): -468.807579
Heat capacity at 298.15 K (cal/mol K): 26.946
Atomization energy at 0 K (kcal/mol): -1258.476202099
Atomization energy at 298.15 K (kcal/mol): -1264.293210529
Atomization enthalpy at 298.15 K (kcal/mol): -1270.810519003
Atomization free energy at 298.15 K (kcal/mol): -1175.810676475