Molecule SMILES: c1cc(c(cc1F)N)F
Rotational constants A, B, C (GHz): 3.14928, 1.28031, 0.91099
Dipole moment mu (Debye): 1.7412
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1140.9583
Zero-point vibrational energy (Hartree): 0.100879
Internal energy at 0 K (Hartree): -486.001746
Internal energy at 298.15 K (Hartree): -485.994401
Enthalpy at 298.15 K (Hartree): -485.993456
Free energy at 298.15 K (Hartree): -486.033354
Heat capacity at 298.15 K (cal/mol K): 28.972
Atomization energy at 0 K (kcal/mol): -1505.0351558521
Atomization energy at 298.15 K (kcal/mol): -1512.8696057171
Atomization enthalpy at 298.15 K (kcal/mol): -1520.572906201
Atomization free energy at 298.15 K (kcal/mol): -1408.652283488