Molecule SMILES: OC1=NOC(=N)C(=O)O1
Rotational constants A, B, C (GHz): 3.16809, 1.55156, 1.0415
Dipole moment mu (Debye): 3.5723
Isotropic polarizability alpha (Bohr^3): 57.13
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0821
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1012.9694
Zero-point vibrational energy (Hartree): 0.064757
Internal energy at 0 K (Hartree): -525.809025
Internal energy at 298.15 K (Hartree): -525.801735
Enthalpy at 298.15 K (Hartree): -525.800791
Free energy at 298.15 K (Hartree): -525.841734
Heat capacity at 298.15 K (cal/mol K): 26.21
Atomization energy at 0 K (kcal/mol): -1155.9500166251
Atomization energy at 298.15 K (kcal/mol): -1161.151438726
Atomization enthalpy at 298.15 K (kcal/mol): -1167.076378704
Atomization free energy at 298.15 K (kcal/mol): -1079.319872563