Molecule SMILES: c1c(c(=O)nc(o1)F)N
Rotational constants A, B, C (GHz): 3.41105, 1.40412, 0.99556
Dipole moment mu (Debye): 4.7226
Isotropic polarizability alpha (Bohr^3): 60.03
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1049.5528
Zero-point vibrational energy (Hartree): 0.078019
Internal energy at 0 K (Hartree): -513.95715
Internal energy at 298.15 K (Hartree): -513.950036
Enthalpy at 298.15 K (Hartree): -513.949092
Free energy at 298.15 K (Hartree): -513.98881
Heat capacity at 298.15 K (cal/mol K): 26.85
Atomization energy at 0 K (kcal/mol): -1288.673190197
Atomization energy at 298.15 K (kcal/mol): -1294.874234135
Atomization enthalpy at 298.15 K (kcal/mol): -1301.392170118
Atomization free energy at 298.15 K (kcal/mol): -1205.042555731