Molecule SMILES: c1cc(c(c(c1)F)F)N
Rotational constants A, B, C (GHz): 2.30591, 1.80092, 1.01212
Dipole moment mu (Debye): 2.6711
Isotropic polarizability alpha (Bohr^3): 69.0
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1061.4639
Zero-point vibrational energy (Hartree): 0.100881
Internal energy at 0 K (Hartree): -485.996481
Internal energy at 298.15 K (Hartree): -485.98906
Enthalpy at 298.15 K (Hartree): -485.988116
Free energy at 298.15 K (Hartree): -486.028115
Heat capacity at 298.15 K (cal/mol K): 29.026
Atomization energy at 0 K (kcal/mol): -1501.731320967
Atomization energy at 298.15 K (kcal/mol): -1509.518080148
Atomization enthalpy at 298.15 K (kcal/mol): -1517.222008141
Atomization free energy at 298.15 K (kcal/mol): -1405.364763837