Molecule SMILES: NC1=CON=NC1=N
Rotational constants A, B, C (GHz): 3.4994, 2.36568, 1.41292
Dipole moment mu (Debye): 3.3535
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.1469
Electronic spatial extent r2 (Bohr^2): 792.0501
Zero-point vibrational energy (Hartree): 0.084171
Internal energy at 0 K (Hartree): -410.78883
Internal energy at 298.15 K (Hartree): -410.782166
Enthalpy at 298.15 K (Hartree): -410.781222
Free energy at 298.15 K (Hartree): -410.819473
Heat capacity at 298.15 K (cal/mol K): 25.403
Atomization energy at 0 K (kcal/mol): -1159.259499091
Atomization energy at 298.15 K (kcal/mol): -1165.74229457
Atomization enthalpy at 298.15 K (kcal/mol): -1172.260858062
Atomization free energy at 298.15 K (kcal/mol): -1077.240935246