Molecule SMILES: c1c(=O)oc(c(n1)N)F
Rotational constants A, B, C (GHz): 3.0859, 1.48005, 1.00146
Dipole moment mu (Debye): 3.6907
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0846
HOMO-LUMO gap (Hartree): 0.1322
Electronic spatial extent r2 (Bohr^2): 1052.3526
Zero-point vibrational energy (Hartree): 0.076728
Internal energy at 0 K (Hartree): -513.943383
Internal energy at 298.15 K (Hartree): -513.93595
Enthalpy at 298.15 K (Hartree): -513.935006
Free energy at 298.15 K (Hartree): -513.975424
Heat capacity at 298.15 K (cal/mol K): 27.513
Atomization energy at 0 K (kcal/mol): -1280.0342737941
Atomization energy at 298.15 K (kcal/mol): -1286.0351423611
Atomization enthalpy at 298.15 K (kcal/mol): -1292.5530783441
Atomization free energy at 298.15 K (kcal/mol): -1196.642720257