Molecule SMILES: c1c(=O)c(c(on1)F)N
Rotational constants A, B, C (GHz): 2.38093, 1.88647, 1.05363
Dipole moment mu (Debye): 2.0404
Isotropic polarizability alpha (Bohr^3): 63.08
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 999.6045
Zero-point vibrational energy (Hartree): 0.076852
Internal energy at 0 K (Hartree): -513.894877
Internal energy at 298.15 K (Hartree): -513.887557
Enthalpy at 298.15 K (Hartree): -513.886613
Free energy at 298.15 K (Hartree): -513.926659
Heat capacity at 298.15 K (cal/mol K): 27.404
Atomization energy at 0 K (kcal/mol): -1249.59632224
Atomization energy at 298.15 K (kcal/mol): -1255.668099324
Atomization enthalpy at 298.15 K (kcal/mol): -1262.186035307
Atomization free energy at 298.15 K (kcal/mol): -1166.042243872