Molecule SMILES: c1c(c(=O)[nH]nc1F)N
Rotational constants A, B, C (GHz): 3.27596, 1.37455, 0.96834
Dipole moment mu (Debye): 3.0647
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1081.6941
Zero-point vibrational energy (Hartree): 0.090448
Internal energy at 0 K (Hartree): -494.080639
Internal energy at 298.15 K (Hartree): -494.073143
Enthalpy at 298.15 K (Hartree): -494.072199
Free energy at 298.15 K (Hartree): -494.112649
Heat capacity at 298.15 K (cal/mol K): 28.254
Atomization energy at 0 K (kcal/mol): -1353.892710603
Atomization energy at 298.15 K (kcal/mol): -1360.742598847
Atomization enthalpy at 298.15 K (kcal/mol): -1367.8535308351
Atomization free energy at 298.15 K (kcal/mol): -1263.744140154