Molecule SMILES: c1c(c([nH]c(=O)n1)N)F
Rotational constants A, B, C (GHz): 3.17025, 1.41008, 0.97659
Dipole moment mu (Debye): 6.8581
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1077.9642
Zero-point vibrational energy (Hartree): 0.090141
Internal energy at 0 K (Hartree): -494.088673
Internal energy at 298.15 K (Hartree): -494.081197
Enthalpy at 298.15 K (Hartree): -494.080253
Free energy at 298.15 K (Hartree): -494.120598
Heat capacity at 298.15 K (cal/mol K): 28.355
Atomization energy at 0 K (kcal/mol): -1358.934117909
Atomization energy at 298.15 K (kcal/mol): -1365.796556333
Atomization enthalpy at 298.15 K (kcal/mol): -1372.907488321
Atomization free energy at 298.15 K (kcal/mol): -1268.732209195