Molecule SMILES: c1c(=O)cc([nH]c1N)F
Rotational constants A, B, C (GHz): 1.90244, 1.81713, 0.9311
Dipole moment mu (Debye): 6.5343
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1139.4724
Zero-point vibrational energy (Hartree): 0.101842
Internal energy at 0 K (Hartree): -478.027095
Internal energy at 298.15 K (Hartree): -478.019459
Enthalpy at 298.15 K (Hartree): -478.018514
Free energy at 298.15 K (Hartree): -478.059089
Heat capacity at 298.15 K (cal/mol K): 29.45
Atomization energy at 0 K (kcal/mol): -1468.897540051
Atomization energy at 298.15 K (kcal/mol): -1476.548757288
Atomization enthalpy at 298.15 K (kcal/mol): -1484.252057772
Atomization free energy at 298.15 K (kcal/mol): -1372.361555491