Molecule SMILES: CC1=N[N-]C(N)=[NH+]C1=N
Rotational constants A, B, C (GHz): 3.20219, 1.42565, 0.99384
Dipole moment mu (Debye): 5.1973
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1146.2372
Zero-point vibrational energy (Hartree): 0.125794
Internal energy at 0 K (Hartree): -430.26715
Internal energy at 298.15 K (Hartree): -430.258912
Enthalpy at 298.15 K (Hartree): -430.257968
Free energy at 298.15 K (Hartree): -430.299683
Heat capacity at 298.15 K (cal/mol K): 31.459
Atomization energy at 0 K (kcal/mol): -1542.947994614
Atomization energy at 298.15 K (kcal/mol): -1551.997929412
Atomization enthalpy at 298.15 K (kcal/mol): -1560.887849415
Atomization free energy at 298.15 K (kcal/mol): -1432.879778469