Molecule SMILES: NC1=CC(=N)NC(O)=N1
Rotational constants A, B, C (GHz): 2.02311, 1.88196, 0.97558
Dipole moment mu (Debye): 3.7009
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): 0.0
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1129.8586
Zero-point vibrational energy (Hartree): 0.115655
Internal energy at 0 K (Hartree): -450.192282
Internal energy at 298.15 K (Hartree): -450.184605
Enthalpy at 298.15 K (Hartree): -450.183661
Free energy at 298.15 K (Hartree): -450.224145
Heat capacity at 298.15 K (cal/mol K): 30.436
Atomization energy at 0 K (kcal/mol): -1508.238589297
Atomization energy at 298.15 K (kcal/mol): -1516.7520039
Atomization enthalpy at 298.15 K (kcal/mol): -1525.048927898
Atomization free energy at 298.15 K (kcal/mol): -1404.4875062551