Molecule SMILES: c1nc(c(o1)C(=N)N)O
Rotational constants A, B, C (GHz): 2.83882, 1.63077, 1.03627
Dipole moment mu (Debye): 5.1042
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1057.2628
Zero-point vibrational energy (Hartree): 0.102722
Internal energy at 0 K (Hartree): -470.053396
Internal energy at 298.15 K (Hartree): -470.045831
Enthalpy at 298.15 K (Hartree): -470.044887
Free energy at 298.15 K (Hartree): -470.085482
Heat capacity at 298.15 K (cal/mol K): 28.654
Atomization energy at 0 K (kcal/mol): -1433.357312818
Atomization energy at 298.15 K (kcal/mol): -1441.052455685
Atomization enthalpy at 298.15 K (kcal/mol): -1448.756383678
Atomization free energy at 298.15 K (kcal/mol): -1336.483728416