Molecule SMILES: c1c(nc(c(=O)[nH]1)F)O
Rotational constants A, B, C (GHz): 3.08586, 1.44975, 0.98636
Dipole moment mu (Debye): 3.6781
Isotropic polarizability alpha (Bohr^3): 62.45
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.1519
Electronic spatial extent r2 (Bohr^2): 1058.4215
Zero-point vibrational energy (Hartree): 0.078076
Internal energy at 0 K (Hartree): -513.966795
Internal energy at 298.15 K (Hartree): -513.959726
Enthalpy at 298.15 K (Hartree): -513.958782
Free energy at 298.15 K (Hartree): -513.998376
Heat capacity at 298.15 K (cal/mol K): 26.847
Atomization energy at 0 K (kcal/mol): -1294.7255145021
Atomization energy at 298.15 K (kcal/mol): -1300.954796345
Atomization enthalpy at 298.15 K (kcal/mol): -1307.4727323281
Atomization free energy at 298.15 K (kcal/mol): -1211.045306825