Molecule SMILES: OC1=CNC(=N)C=N1
Rotational constants A, B, C (GHz): 5.75454, 1.60075, 1.25238
Dipole moment mu (Debye): 1.3005
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.1886
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.1295
Electronic spatial extent r2 (Bohr^2): 889.0902
Zero-point vibrational energy (Hartree): 0.097897
Internal energy at 0 K (Hartree): -394.811312
Internal energy at 298.15 K (Hartree): -394.804785
Enthalpy at 298.15 K (Hartree): -394.803841
Free energy at 298.15 K (Hartree): -394.841847
Heat capacity at 298.15 K (cal/mol K): 25.285
Atomization energy at 0 K (kcal/mol): -1321.971327773
Atomization energy at 298.15 K (kcal/mol): -1329.429272238
Atomization enthalpy at 298.15 K (kcal/mol): -1336.540831735
Atomization free energy at 298.15 K (kcal/mol): -1233.507618989