Molecule SMILES: C(=O)c1c(nc([nH]1)O)O
Rotational constants A, B, C (GHz): 3.96461, 1.23615, 0.94233
Dipole moment mu (Debye): 4.7297
Isotropic polarizability alpha (Bohr^3): 66.0
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 1123.9766
Zero-point vibrational energy (Hartree): 0.090527
Internal energy at 0 K (Hartree): -489.951933
Internal energy at 298.15 K (Hartree): -489.944507
Enthalpy at 298.15 K (Hartree): -489.943563
Free energy at 298.15 K (Hartree): -489.983776
Heat capacity at 298.15 K (cal/mol K): 27.72
Atomization energy at 0 K (kcal/mol): -1381.9593056461
Atomization energy at 298.15 K (kcal/mol): -1388.85311952
Atomization enthalpy at 298.15 K (kcal/mol): -1395.964051508
Atomization free energy at 298.15 K (kcal/mol): -1291.67080069