Molecule SMILES: CC1=CC(N)=NC(=N)O1
Rotational constants A, B, C (GHz): 2.11606, 1.8077, 0.98107
Dipole moment mu (Debye): 5.9689
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1160.5278
Zero-point vibrational energy (Hartree): 0.125147
Internal energy at 0 K (Hartree): -434.123858
Internal energy at 298.15 K (Hartree): -434.115463
Enthalpy at 298.15 K (Hartree): -434.114519
Free energy at 298.15 K (Hartree): -434.156825
Heat capacity at 298.15 K (cal/mol K): 31.525
Atomization energy at 0 K (kcal/mol): -1613.906084825
Atomization energy at 298.15 K (kcal/mol): -1622.858128219
Atomization enthalpy at 298.15 K (kcal/mol): -1631.748048222
Atomization free energy at 298.15 K (kcal/mol): -1504.4703977521