Molecule SMILES: NC1=CC(N)=NC(=N)O1
Rotational constants A, B, C (GHz): 2.13088, 1.84017, 0.98834
Dipole moment mu (Debye): 6.6711
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1124.1711
Zero-point vibrational energy (Hartree): 0.114064
Internal energy at 0 K (Hartree): -450.179811
Internal energy at 298.15 K (Hartree): -450.171647
Enthalpy at 298.15 K (Hartree): -450.170703
Free energy at 298.15 K (Hartree): -450.212254
Heat capacity at 298.15 K (cal/mol K): 31.7
Atomization energy at 0 K (kcal/mol): -1500.412924558
Atomization energy at 298.15 K (kcal/mol): -1508.620742278
Atomization enthalpy at 298.15 K (kcal/mol): -1516.917666276
Atomization free energy at 298.15 K (kcal/mol): -1397.025796736