Molecule SMILES: c1c(c(=O)nc([nH]1)F)N
Rotational constants A, B, C (GHz): 3.36943, 1.38129, 0.98054
Dipole moment mu (Debye): 6.5602
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1075.0551
Zero-point vibrational energy (Hartree): 0.090662
Internal energy at 0 K (Hartree): -494.092965
Internal energy at 298.15 K (Hartree): -494.085638
Enthalpy at 298.15 K (Hartree): -494.084694
Free energy at 298.15 K (Hartree): -494.124673
Heat capacity at 298.15 K (cal/mol K): 28.178
Atomization energy at 0 K (kcal/mol): -1361.627386537
Atomization energy at 298.15 K (kcal/mol): -1368.583323802
Atomization enthalpy at 298.15 K (kcal/mol): -1375.6942557901
Atomization free energy at 298.15 K (kcal/mol): -1271.28930837