Molecule SMILES: NC1=NNC(O)=NC1=N
Rotational constants A, B, C (GHz): 3.31648, 1.46886, 1.01851
Dipole moment mu (Debye): 2.0604
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1073.0877
Zero-point vibrational energy (Hartree): 0.103822
Internal energy at 0 K (Hartree): -466.220886
Internal energy at 298.15 K (Hartree): -466.213216
Enthalpy at 298.15 K (Hartree): -466.212272
Free energy at 298.15 K (Hartree): -466.252802
Heat capacity at 298.15 K (cal/mol K): 29.719
Atomization energy at 0 K (kcal/mol): -1377.583685389
Atomization energy at 298.15 K (kcal/mol): -1385.212312302
Atomization enthalpy at 298.15 K (kcal/mol): -1392.916240295
Atomization free energy at 298.15 K (kcal/mol): -1280.243234291