Molecule SMILES: OC1=C(O)C=NC(=N)N1
Rotational constants A, B, C (GHz): 3.1582, 1.43896, 0.98896
Dipole moment mu (Debye): 4.8239
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.1884
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1472
Electronic spatial extent r2 (Bohr^2): 1098.2167
Zero-point vibrational energy (Hartree): 0.101429
Internal energy at 0 K (Hartree): -470.033593
Internal energy at 298.15 K (Hartree): -470.025334
Enthalpy at 298.15 K (Hartree): -470.024389
Free energy at 298.15 K (Hartree): -470.066399
Heat capacity at 298.15 K (cal/mol K): 30.466
Atomization energy at 0 K (kcal/mol): -1420.930752091
Atomization energy at 298.15 K (kcal/mol): -1428.190403712
Atomization enthalpy at 298.15 K (kcal/mol): -1435.893704196
Atomization free energy at 298.15 K (kcal/mol): -1324.508974169