Molecule SMILES: c1c(oc(=O)c(n1)F)N
Rotational constants A, B, C (GHz): 3.24512, 1.44239, 0.99922
Dipole moment mu (Debye): 5.754
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1558
Electronic spatial extent r2 (Bohr^2): 1053.411
Zero-point vibrational energy (Hartree): 0.076963
Internal energy at 0 K (Hartree): -513.955353
Internal energy at 298.15 K (Hartree): -513.94802
Enthalpy at 298.15 K (Hartree): -513.947076
Free energy at 298.15 K (Hartree): -513.98721
Heat capacity at 298.15 K (cal/mol K): 27.558
Atomization energy at 0 K (kcal/mol): -1287.545556524
Atomization energy at 298.15 K (kcal/mol): -1293.6091759911
Atomization enthalpy at 298.15 K (kcal/mol): -1300.1271119741
Atomization free energy at 298.15 K (kcal/mol): -1204.038541331