Molecule SMILES: CNC(=N)c1cnno1
Rotational constants A, B, C (GHz): 4.52353, 1.05647, 0.86108
Dipole moment mu (Debye): 1.7578
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1274.0199
Zero-point vibrational energy (Hartree): 0.112166
Internal energy at 0 K (Hartree): -450.106925
Internal energy at 298.15 K (Hartree): -450.098088
Enthalpy at 298.15 K (Hartree): -450.097144
Free energy at 298.15 K (Hartree): -450.142377
Heat capacity at 298.15 K (cal/mol K): 30.174
Atomization energy at 0 K (kcal/mol): -1454.676303584
Atomization energy at 298.15 K (kcal/mol): -1462.461807747
Atomization enthalpy at 298.15 K (kcal/mol): -1470.758731745
Atomization free energy at 298.15 K (kcal/mol): -1353.177350343