Molecule SMILES: [NH3+][C-]1C=CC2=C1NN=N2
Rotational constants A, B, C (GHz): 3.36591, 1.58956, 1.08874
Dipole moment mu (Debye): 12.1977
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.1586
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.1394
Electronic spatial extent r2 (Bohr^2): 1032.6139
Zero-point vibrational energy (Hartree): 0.115566
Internal energy at 0 K (Hartree): -412.908261
Internal energy at 298.15 K (Hartree): -412.900643
Enthalpy at 298.15 K (Hartree): -412.899699
Free energy at 298.15 K (Hartree): -412.940472
Heat capacity at 298.15 K (cal/mol K): 28.352
Atomization energy at 0 K (kcal/mol): -1466.688708371
Atomization energy at 298.15 K (kcal/mol): -1475.2397735141
Atomization enthalpy at 298.15 K (kcal/mol): -1483.536697512
Atomization free energy at 298.15 K (kcal/mol): -1363.4120221331