Molecule SMILES: N=C1N=NON=NC1=N
Rotational constants A, B, C (GHz): 3.79611, 0.77731, 0.6452
Dipole moment mu (Debye): 0.7331
Isotropic polarizability alpha (Bohr^3): 60.53
HOMO energy (Hartree): -0.2879
LUMO energy (Hartree): -0.1246
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1540.5408
Zero-point vibrational energy (Hartree): 0.061219
Internal energy at 0 K (Hartree): -481.027413
Internal energy at 298.15 K (Hartree): -481.017781
Enthalpy at 298.15 K (Hartree): -481.016837
Free energy at 298.15 K (Hartree): -481.067154
Heat capacity at 298.15 K (cal/mol K): 29.184
Atomization energy at 0 K (kcal/mol): -1107.916085202
Atomization energy at 298.15 K (kcal/mol): -1111.647253716
Atomization enthalpy at 298.15 K (kcal/mol): -1117.572193694
Atomization free energy at 298.15 K (kcal/mol): -1035.234227768