Molecule SMILES: NC1=NOC(=N)C(N)=N1
Rotational constants A, B, C (GHz): 3.198, 1.50515, 1.02456
Dipole moment mu (Debye): 3.0109
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 1076.6989
Zero-point vibrational energy (Hartree): 0.102532
Internal energy at 0 K (Hartree): -466.189026
Internal energy at 298.15 K (Hartree): -466.18112
Enthalpy at 298.15 K (Hartree): -466.180176
Free energy at 298.15 K (Hartree): -466.221258
Heat capacity at 298.15 K (cal/mol K): 30.303
Atomization energy at 0 K (kcal/mol): -1357.591248649
Atomization energy at 298.15 K (kcal/mol): -1365.071783438
Atomization enthalpy at 298.15 K (kcal/mol): -1372.775711431
Atomization free energy at 298.15 K (kcal/mol): -1260.449090395