Molecule SMILES: NC1=NOC(=N)N1
Rotational constants A, B, C (GHz): 7.52742, 2.23694, 1.73044
Dipole moment mu (Debye): 4.3517
Isotropic polarizability alpha (Bohr^3): 50.01
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 661.9396
Zero-point vibrational energy (Hartree): 0.080183
Internal energy at 0 K (Hartree): -372.747155
Internal energy at 298.15 K (Hartree): -372.741143
Enthalpy at 298.15 K (Hartree): -372.740199
Free energy at 298.15 K (Hartree): -372.776711
Heat capacity at 298.15 K (cal/mol K): 22.46
Atomization energy at 0 K (kcal/mol): -1036.956112464
Atomization energy at 298.15 K (kcal/mol): -1042.958863558
Atomization enthalpy at 298.15 K (kcal/mol): -1048.885058554
Atomization free energy at 298.15 K (kcal/mol): -963.382564741