Molecule SMILES: NC1=CON=CC1=N
Rotational constants A, B, C (GHz): 3.51782, 2.2693, 1.38099
Dipole moment mu (Debye): 1.7909
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1582
Electronic spatial extent r2 (Bohr^2): 819.4588
Zero-point vibrational energy (Hartree): 0.097313
Internal energy at 0 K (Hartree): -394.753796
Internal energy at 298.15 K (Hartree): -394.747229
Enthalpy at 298.15 K (Hartree): -394.746285
Free energy at 298.15 K (Hartree): -394.784279
Heat capacity at 298.15 K (cal/mol K): 25.464
Atomization energy at 0 K (kcal/mol): -1285.879520129
Atomization energy at 298.15 K (kcal/mol): -1293.312364234
Atomization enthalpy at 298.15 K (kcal/mol): -1300.423923731
Atomization free energy at 298.15 K (kcal/mol): -1197.383180877