Molecule SMILES: N=C1OC=NC(=N1)C#N
Rotational constants A, B, C (GHz): 3.84633, 1.2998, 0.9715
Dipole moment mu (Debye): 5.336
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2883
LUMO energy (Hartree): -0.1208
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1080.3558
Zero-point vibrational energy (Hartree): 0.067034
Internal energy at 0 K (Hartree): -447.752849
Internal energy at 298.15 K (Hartree): -447.745889
Enthalpy at 298.15 K (Hartree): -447.744945
Free energy at 298.15 K (Hartree): -447.784905
Heat capacity at 298.15 K (cal/mol K): 24.789
Atomization energy at 0 K (kcal/mol): -1233.175666728
Atomization energy at 298.15 K (kcal/mol): -1238.584794308
Atomization enthalpy at 298.15 K (kcal/mol): -1244.509734286
Atomization free energy at 298.15 K (kcal/mol): -1156.287616467