Molecule SMILES: OC(C#N)C1=CNC=N1
Rotational constants A, B, C (GHz): 3.31096, 1.15751, 1.02971
Dipole moment mu (Debye): 7.0618
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1144.7372
Zero-point vibrational energy (Hartree): 0.102949
Internal energy at 0 K (Hartree): -432.907789
Internal energy at 298.15 K (Hartree): -432.899981
Enthalpy at 298.15 K (Hartree): -432.899037
Free energy at 298.15 K (Hartree): -432.941194
Heat capacity at 298.15 K (cal/mol K): 28.269
Atomization energy at 0 K (kcal/mol): -1478.663462618
Atomization energy at 298.15 K (kcal/mol): -1486.206748307
Atomization enthalpy at 298.15 K (kcal/mol): -1493.9106763
Atomization free energy at 298.15 K (kcal/mol): -1382.8735862591