Molecule SMILES: c1nc(c(c(=O)o1)F)F
Rotational constants A, B, C (GHz): 2.44262, 1.87658, 1.06125
Dipole moment mu (Debye): 2.5617
Isotropic polarizability alpha (Bohr^3): 53.45
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0789
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 957.9133
Zero-point vibrational energy (Hartree): 0.052893
Internal energy at 0 K (Hartree): -557.852936
Internal energy at 298.15 K (Hartree): -557.846258
Enthalpy at 298.15 K (Hartree): -557.845314
Free energy at 298.15 K (Hartree): -557.884461
Heat capacity at 298.15 K (cal/mol K): 24.103
Atomization energy at 0 K (kcal/mol): -1138.9890758641
Atomization energy at 298.15 K (kcal/mol): -1143.6866082381
Atomization enthalpy at 298.15 K (kcal/mol): -1149.0185522111
Atomization free energy at 298.15 K (kcal/mol): -1068.783996453