Molecule SMILES: OC1=CC(O)=NC(=N)N1
Rotational constants A, B, C (GHz): 2.07924, 1.85161, 0.97942
Dipole moment mu (Debye): 4.0572
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1105.0668
Zero-point vibrational energy (Hartree): 0.103479
Internal energy at 0 K (Hartree): -470.070576
Internal energy at 298.15 K (Hartree): -470.063205
Enthalpy at 298.15 K (Hartree): -470.062261
Free energy at 298.15 K (Hartree): -470.102371
Heat capacity at 298.15 K (cal/mol K): 28.8
Atomization energy at 0 K (kcal/mol): -1444.1379174381
Atomization energy at 298.15 K (kcal/mol): -1451.954797051
Atomization enthalpy at 298.15 K (kcal/mol): -1459.658725044
Atomization free energy at 298.15 K (kcal/mol): -1347.081727917