Molecule SMILES: NC1=NC(=N)ON=N1
Rotational constants A, B, C (GHz): 4.17619, 2.06716, 1.38273
Dipole moment mu (Debye): 4.138
Isotropic polarizability alpha (Bohr^3): 58.89
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0963
HOMO-LUMO gap (Hartree): 0.1567
Electronic spatial extent r2 (Bohr^2): 799.5721
Zero-point vibrational energy (Hartree): 0.072067
Internal energy at 0 K (Hartree): -426.86187
Internal energy at 298.15 K (Hartree): -426.855019
Enthalpy at 298.15 K (Hartree): -426.854075
Free energy at 298.15 K (Hartree): -426.893239
Heat capacity at 298.15 K (cal/mol K): 24.669
Atomization energy at 0 K (kcal/mol): -1056.488585107
Atomization energy at 298.15 K (kcal/mol): -1061.96485615
Atomization enthalpy at 298.15 K (kcal/mol): -1067.890423637
Atomization free energy at 298.15 K (kcal/mol): -981.302966763