Molecule SMILES: c1c(nc(o1)C=O)O
Rotational constants A, B, C (GHz): 7.24366, 1.34436, 1.13392
Dipole moment mu (Debye): 2.8455
Isotropic polarizability alpha (Bohr^3): 58.67
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0806
HOMO-LUMO gap (Hartree): 0.163
Electronic spatial extent r2 (Bohr^2): 937.7311
Zero-point vibrational energy (Hartree): 0.072361
Internal energy at 0 K (Hartree): -434.572854
Internal energy at 298.15 K (Hartree): -434.566354
Enthalpy at 298.15 K (Hartree): -434.56541
Free energy at 298.15 K (Hartree): -434.603695
Heat capacity at 298.15 K (cal/mol K): 23.308
Atomization energy at 0 K (kcal/mol): -1196.8786636411
Atomization energy at 298.15 K (kcal/mol): -1202.576445361
Atomization enthalpy at 298.15 K (kcal/mol): -1208.502012848
Atomization free energy at 298.15 K (kcal/mol): -1122.0821008771