Molecule SMILES: c1cc(c(cc1N)F)F
Rotational constants A, B, C (GHz): 3.07738, 1.30491, 0.91715
Dipole moment mu (Debye): 3.5182
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1150.1003
Zero-point vibrational energy (Hartree): 0.100746
Internal energy at 0 K (Hartree): -485.995405
Internal energy at 298.15 K (Hartree): -485.987959
Enthalpy at 298.15 K (Hartree): -485.987015
Free energy at 298.15 K (Hartree): -486.027144
Heat capacity at 298.15 K (cal/mol K): 29.055
Atomization energy at 0 K (kcal/mol): -1501.0561212831
Atomization energy at 298.15 K (kcal/mol): -1508.8271927391
Atomization enthalpy at 298.15 K (kcal/mol): -1516.5311207321
Atomization free energy at 298.15 K (kcal/mol): -1404.7554525981