Molecule SMILES: c1nc(c(=O)on1)F
Rotational constants A, B, C (GHz): 3.44873, 2.48829, 1.44541
Dipole moment mu (Debye): 2.5355
Isotropic polarizability alpha (Bohr^3): 47.96
HOMO energy (Hartree): -0.2916
LUMO energy (Hartree): -0.112
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 730.1333
Zero-point vibrational energy (Hartree): 0.048221
Internal energy at 0 K (Hartree): -474.610059
Internal energy at 298.15 K (Hartree): -474.604238
Enthalpy at 298.15 K (Hartree): -474.603294
Free energy at 298.15 K (Hartree): -474.640387
Heat capacity at 298.15 K (cal/mol K): 20.712
Atomization energy at 0 K (kcal/mol): -975.06113474
Atomization energy at 298.15 K (kcal/mol): -979.407262074
Atomization enthalpy at 298.15 K (kcal/mol): -984.146837551
Atomization free energy at 298.15 K (kcal/mol): -913.092738463