Molecule SMILES: c1c(nc(c(=O)[nH]1)F)N
Rotational constants A, B, C (GHz): 3.07406, 1.44436, 0.98368
Dipole moment mu (Debye): 5.5458
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1471
Electronic spatial extent r2 (Bohr^2): 1083.8213
Zero-point vibrational energy (Hartree): 0.090322
Internal energy at 0 K (Hartree): -494.08612
Internal energy at 298.15 K (Hartree): -494.078687
Enthalpy at 298.15 K (Hartree): -494.077743
Free energy at 298.15 K (Hartree): -494.118009
Heat capacity at 298.15 K (cal/mol K): 28.249
Atomization energy at 0 K (kcal/mol): -1357.332087432
Atomization energy at 298.15 K (kcal/mol): -1364.221508743
Atomization enthalpy at 298.15 K (kcal/mol): -1371.332440731
Atomization free energy at 298.15 K (kcal/mol): -1267.107588394