Molecule SMILES: c1nc(=O)c(c(o1)F)F
Rotational constants A, B, C (GHz): 2.44453, 1.87098, 1.05982
Dipole moment mu (Debye): 4.2713
Isotropic polarizability alpha (Bohr^3): 52.56
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 959.3036
Zero-point vibrational energy (Hartree): 0.052827
Internal energy at 0 K (Hartree): -557.833494
Internal energy at 298.15 K (Hartree): -557.826763
Enthalpy at 298.15 K (Hartree): -557.825818
Free energy at 298.15 K (Hartree): -557.865145
Heat capacity at 298.15 K (cal/mol K): 24.174
Atomization energy at 0 K (kcal/mol): -1126.789045886
Atomization energy at 298.15 K (kcal/mol): -1131.4533202831
Atomization enthalpy at 298.15 K (kcal/mol): -1136.7846367471
Atomization free energy at 298.15 K (kcal/mol): -1056.663032609