Molecule SMILES: C(c1nc(=O)onn1)O
Rotational constants A, B, C (GHz): 3.12942, 1.336, 0.94173
Dipole moment mu (Debye): 5.4089
Isotropic polarizability alpha (Bohr^3): 60.76
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.1235
HOMO-LUMO gap (Hartree): 0.1584
Electronic spatial extent r2 (Bohr^2): 1125.326
Zero-point vibrational energy (Hartree): 0.074889
Internal energy at 0 K (Hartree): -505.897725
Internal energy at 298.15 K (Hartree): -505.889733
Enthalpy at 298.15 K (Hartree): -505.888789
Free energy at 298.15 K (Hartree): -505.931422
Heat capacity at 298.15 K (cal/mol K): 27.559
Atomization energy at 0 K (kcal/mol): -1199.33912643
Atomization energy at 298.15 K (kcal/mol): -1204.988589957
Atomization enthalpy at 298.15 K (kcal/mol): -1211.50652594
Atomization free energy at 298.15 K (kcal/mol): -1116.591397127