Molecule SMILES: c1c(nc(c(=O)o1)F)F
Rotational constants A, B, C (GHz): 3.11642, 1.43908, 0.98447
Dipole moment mu (Debye): 2.4811
Isotropic polarizability alpha (Bohr^3): 54.1
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0969
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 1016.6216
Zero-point vibrational energy (Hartree): 0.052515
Internal energy at 0 K (Hartree): -557.843993
Internal energy at 298.15 K (Hartree): -557.837385
Enthalpy at 298.15 K (Hartree): -557.836441
Free energy at 298.15 K (Hartree): -557.875469
Heat capacity at 298.15 K (cal/mol K): 24.265
Atomization energy at 0 K (kcal/mol): -1133.377262877
Atomization energy at 298.15 K (kcal/mol): -1138.118720881
Atomization enthalpy at 298.15 K (kcal/mol): -1143.4506648541
Atomization free energy at 298.15 K (kcal/mol): -1063.141435525