Molecule SMILES: c1c(c(nc(=O)o1)F)F
Rotational constants A, B, C (GHz): 3.18367, 1.4343, 0.98882
Dipole moment mu (Debye): 4.0411
Isotropic polarizability alpha (Bohr^3): 53.04
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0892
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1015.4831
Zero-point vibrational energy (Hartree): 0.052453
Internal energy at 0 K (Hartree): -557.84977
Internal energy at 298.15 K (Hartree): -557.843043
Enthalpy at 298.15 K (Hartree): -557.842099
Free energy at 298.15 K (Hartree): -557.881536
Heat capacity at 298.15 K (cal/mol K): 24.359
Atomization energy at 0 K (kcal/mol): -1137.0023823701
Atomization energy at 298.15 K (kcal/mol): -1141.669166803
Atomization enthalpy at 298.15 K (kcal/mol): -1147.001110776
Atomization free energy at 298.15 K (kcal/mol): -1066.948532628