Molecule SMILES: c1cc(c(c(c1)F)N)F
Rotational constants A, B, C (GHz): 2.32906, 1.76076, 1.00368
Dipole moment mu (Debye): 0.9765
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1058.6752
Zero-point vibrational energy (Hartree): 0.100938
Internal energy at 0 K (Hartree): -486.00107
Internal energy at 298.15 K (Hartree): -485.993702
Enthalpy at 298.15 K (Hartree): -485.992758
Free energy at 298.15 K (Hartree): -486.03265
Heat capacity at 298.15 K (cal/mol K): 28.95
Atomization energy at 0 K (kcal/mol): -1504.6109597681
Atomization energy at 298.15 K (kcal/mol): -1512.4309769261
Atomization enthalpy at 298.15 K (kcal/mol): -1520.134904919
Atomization free energy at 298.15 K (kcal/mol): -1408.210517152