Molecule SMILES: c1c(c(=O)nc(o1)N)F
Rotational constants A, B, C (GHz): 3.27207, 1.42563, 0.99326
Dipole moment mu (Debye): 6.4967
Isotropic polarizability alpha (Bohr^3): 60.32
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1055.5089
Zero-point vibrational energy (Hartree): 0.077574
Internal energy at 0 K (Hartree): -513.955298
Internal energy at 298.15 K (Hartree): -513.947896
Enthalpy at 298.15 K (Hartree): -513.946952
Free energy at 298.15 K (Hartree): -513.987295
Heat capacity at 298.15 K (cal/mol K): 27.46
Atomization energy at 0 K (kcal/mol): -1287.511043529
Atomization energy at 298.15 K (kcal/mol): -1293.531364875
Atomization enthalpy at 298.15 K (kcal/mol): -1300.049300858
Atomization free energy at 298.15 K (kcal/mol): -1204.091879596