Molecule SMILES: c1nc(c(o1)OC=O)O
Rotational constants A, B, C (GHz): 3.41942, 1.18315, 0.91822
Dipole moment mu (Debye): 3.4728
Isotropic polarizability alpha (Bohr^3): 58.52
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1159.7584
Zero-point vibrational energy (Hartree): 0.076848
Internal energy at 0 K (Hartree): -509.795406
Internal energy at 298.15 K (Hartree): -509.78774
Enthalpy at 298.15 K (Hartree): -509.786796
Free energy at 298.15 K (Hartree): -509.828709
Heat capacity at 298.15 K (cal/mol K): 26.728
Atomization energy at 0 K (kcal/mol): -1296.0081428981
Atomization energy at 298.15 K (kcal/mol): -1301.862801868
Atomization enthalpy at 298.15 K (kcal/mol): -1308.380737851
Atomization free energy at 298.15 K (kcal/mol): -1213.3733652151