Molecule SMILES: C1C2NC3=C(NN=N3)C12
Rotational constants A, B, C (GHz): 4.12705, 1.60875, 1.26807
Dipole moment mu (Debye): 4.9028
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 939.5956
Zero-point vibrational energy (Hartree): 0.117008
Internal energy at 0 K (Hartree): -412.953051
Internal energy at 298.15 K (Hartree): -412.946839
Enthalpy at 298.15 K (Hartree): -412.945895
Free energy at 298.15 K (Hartree): -412.983458
Heat capacity at 298.15 K (cal/mol K): 25.426
Atomization energy at 0 K (kcal/mol): -1494.794836481
Atomization energy at 298.15 K (kcal/mol): -1504.228179278
Atomization enthalpy at 298.15 K (kcal/mol): -1512.525103276
Atomization free energy at 298.15 K (kcal/mol): -1390.386124007