Molecule SMILES: c1c([nH]c(=O)c(n1)F)N
Rotational constants A, B, C (GHz): 3.21356, 1.40103, 0.97711
Dipole moment mu (Debye): 6.509
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1086.078
Zero-point vibrational energy (Hartree): 0.090357
Internal energy at 0 K (Hartree): -494.087829
Internal energy at 298.15 K (Hartree): -494.080445
Enthalpy at 298.15 K (Hartree): -494.079501
Free energy at 298.15 K (Hartree): -494.119649
Heat capacity at 298.15 K (cal/mol K): 28.096
Atomization energy at 0 K (kcal/mol): -1358.404500313
Atomization energy at 298.15 K (kcal/mol): -1365.324669565
Atomization enthalpy at 298.15 K (kcal/mol): -1372.435601553
Atomization free energy at 298.15 K (kcal/mol): -1268.136703154