Molecule SMILES: CC1=C([N-]N=N1)C(N)=[NH2+]
Rotational constants A, B, C (GHz): 2.65635, 1.56728, 0.99342
Dipole moment mu (Debye): 10.0073
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1132.5903
Zero-point vibrational energy (Hartree): 0.12528
Internal energy at 0 K (Hartree): -430.257444
Internal energy at 298.15 K (Hartree): -430.248717
Enthalpy at 298.15 K (Hartree): -430.247773
Free energy at 298.15 K (Hartree): -430.2906
Heat capacity at 298.15 K (cal/mol K): 32.316
Atomization energy at 0 K (kcal/mol): -1536.85739226
Atomization energy at 298.15 K (kcal/mol): -1545.600475157
Atomization enthalpy at 298.15 K (kcal/mol): -1554.49039516
Atomization free energy at 298.15 K (kcal/mol): -1427.180114222