Molecule SMILES: c1c(cc(cc1F)F)N
Rotational constants A, B, C (GHz): 1.80608, 1.75599, 0.89099
Dipole moment mu (Debye): 2.9227
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1167.1062
Zero-point vibrational energy (Hartree): 0.10072
Internal energy at 0 K (Hartree): -486.003869
Internal energy at 298.15 K (Hartree): -485.996507
Enthalpy at 298.15 K (Hartree): -485.995563
Free energy at 298.15 K (Hartree): -486.035541
Heat capacity at 298.15 K (cal/mol K): 29.106
Atomization energy at 0 K (kcal/mol): -1506.3673574591
Atomization energy at 298.15 K (kcal/mol): -1514.1911396711
Atomization enthalpy at 298.15 K (kcal/mol): -1521.895067664
Atomization free energy at 298.15 K (kcal/mol): -1410.0246456711