Molecule SMILES: c1nc(=O)c(c(o1)O)F
Rotational constants A, B, C (GHz): 2.43944, 1.90439, 1.06948
Dipole moment mu (Debye): 6.5011
Isotropic polarizability alpha (Bohr^3): 56.88
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 976.2019
Zero-point vibrational energy (Hartree): 0.064893
Internal energy at 0 K (Hartree): -533.816894
Internal energy at 298.15 K (Hartree): -533.809698
Enthalpy at 298.15 K (Hartree): -533.808753
Free energy at 298.15 K (Hartree): -533.848815
Heat capacity at 298.15 K (cal/mol K): 26.094
Atomization energy at 0 K (kcal/mol): -1212.9322263881
Atomization energy at 298.15 K (kcal/mol): -1218.193261844
Atomization enthalpy at 298.15 K (kcal/mol): -1224.117574313
Atomization free energy at 298.15 K (kcal/mol): -1136.202935904