Molecule SMILES: c1c(c(=O)c(no1)F)N
Rotational constants A, B, C (GHz): 2.47743, 1.81575, 1.04874
Dipole moment mu (Debye): 4.4031
Isotropic polarizability alpha (Bohr^3): 62.75
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.1595
Electronic spatial extent r2 (Bohr^2): 1007.0411
Zero-point vibrational energy (Hartree): 0.076995
Internal energy at 0 K (Hartree): -513.892092
Internal energy at 298.15 K (Hartree): -513.884826
Enthalpy at 298.15 K (Hartree): -513.883882
Free energy at 298.15 K (Hartree): -513.923811
Heat capacity at 298.15 K (cal/mol K): 27.423
Atomization energy at 0 K (kcal/mol): -1247.8487096751
Atomization energy at 298.15 K (kcal/mol): -1253.954372245
Atomization enthalpy at 298.15 K (kcal/mol): -1260.472308228
Atomization free energy at 298.15 K (kcal/mol): -1164.25509824