Molecule SMILES: C1C2NC3=C(N=NN3)C12
Rotational constants A, B, C (GHz): 4.12638, 1.60567, 1.26198
Dipole moment mu (Debye): 5.1878
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 942.3312
Zero-point vibrational energy (Hartree): 0.116742
Internal energy at 0 K (Hartree): -412.95215
Internal energy at 298.15 K (Hartree): -412.945898
Enthalpy at 298.15 K (Hartree): -412.944953
Free energy at 298.15 K (Hartree): -412.982556
Heat capacity at 298.15 K (cal/mol K): 25.632
Atomization energy at 0 K (kcal/mol): -1494.229450872
Atomization energy at 298.15 K (kcal/mol): -1503.637693309
Atomization enthalpy at 298.15 K (kcal/mol): -1511.933989798
Atomization free energy at 298.15 K (kcal/mol): -1389.820110889