Molecule SMILES: N=C1N=CON=N1
Rotational constants A, B, C (GHz): 3.16722, 1.72465, 1.14633
Dipole moment mu (Debye): 1.5602
Isotropic polarizability alpha (Bohr^3): 46.87
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 908.5408
Zero-point vibrational energy (Hartree): 0.049182
Internal energy at 0 K (Hartree): -371.608385
Internal energy at 298.15 K (Hartree): -371.599086
Enthalpy at 298.15 K (Hartree): -371.598142
Free energy at 298.15 K (Hartree): -371.646563
Heat capacity at 298.15 K (cal/mol K): 25.722
Atomization energy at 0 K (kcal/mol): -950.219308448
Atomization energy at 298.15 K (kcal/mol): -952.382331971
Atomization enthalpy at 298.15 K (kcal/mol): -957.122534957
Atomization free energy at 298.15 K (kcal/mol): -895.427105095