Molecule SMILES: NC1=C(O)OC(=N)N1
Rotational constants A, B, C (GHz): 3.59558, 1.90453, 1.25478
Dipole moment mu (Debye): 3.5804
Isotropic polarizability alpha (Bohr^3): 58.36
HOMO energy (Hartree): -0.1787
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 891.2549
Zero-point vibrational energy (Hartree): 0.096153
Internal energy at 0 K (Hartree): -431.927149
Internal energy at 298.15 K (Hartree): -431.919633
Enthalpy at 298.15 K (Hartree): -431.918689
Free energy at 298.15 K (Hartree): -431.958557
Heat capacity at 298.15 K (cal/mol K): 28.094
Atomization energy at 0 K (kcal/mol): -1257.984235043
Atomization energy at 298.15 K (kcal/mol): -1264.820945598
Atomization enthalpy at 298.15 K (kcal/mol): -1271.932505095
Atomization free energy at 298.15 K (kcal/mol): -1169.812317944