Molecule SMILES: C(=O)Oc1nc(no1)O
Rotational constants A, B, C (GHz): 7.42484, 0.88119, 0.79114
Dipole moment mu (Debye): 1.4184
Isotropic polarizability alpha (Bohr^3): 55.37
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1288.8145
Zero-point vibrational energy (Hartree): 0.064986
Internal energy at 0 K (Hartree): -525.832668
Internal energy at 298.15 K (Hartree): -525.82521
Enthalpy at 298.15 K (Hartree): -525.824265
Free energy at 298.15 K (Hartree): -525.865704
Heat capacity at 298.15 K (cal/mol K): 25.65
Atomization energy at 0 K (kcal/mol): -1170.7862119121
Atomization energy at 298.15 K (kcal/mol): -1175.882212501
Atomization enthalpy at 298.15 K (kcal/mol): -1181.80652497
Atomization free energy at 298.15 K (kcal/mol): -1094.361263293