Molecule SMILES: c1c(nc([nH]1)O)O
Rotational constants A, B, C (GHz): 7.03262, 2.20898, 1.68098
Dipole moment mu (Debye): 1.7847
Isotropic polarizability alpha (Bohr^3): 47.72
HOMO energy (Hartree): -0.1866
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 666.0864
Zero-point vibrational energy (Hartree): 0.079974
Internal energy at 0 K (Hartree): -376.613178
Internal energy at 298.15 K (Hartree): -376.60711
Enthalpy at 298.15 K (Hartree): -376.606166
Free energy at 298.15 K (Hartree): -376.642645
Heat capacity at 298.15 K (cal/mol K): 22.913
Atomization energy at 0 K (kcal/mol): -1113.75944901
Atomization energy at 298.15 K (kcal/mol): -1119.727687109
Atomization enthalpy at 298.15 K (kcal/mol): -1125.653882105
Atomization free energy at 298.15 K (kcal/mol): -1040.490243152