Molecule SMILES: c1cc(c(cc1F)N)N
Rotational constants A, B, C (GHz): 3.15131, 1.29031, 0.9183
Dipole moment mu (Debye): 2.5983
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.1896
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1182.5939
Zero-point vibrational energy (Hartree): 0.126155
Internal energy at 0 K (Hartree): -442.099165
Internal energy at 298.15 K (Hartree): -442.091361
Enthalpy at 298.15 K (Hartree): -442.090417
Free energy at 298.15 K (Hartree): -442.131058
Heat capacity at 298.15 K (cal/mol K): 31.14
Atomization energy at 0 K (kcal/mol): -1650.4553465301
Atomization energy at 298.15 K (kcal/mol): -1659.7788752521
Atomization enthalpy at 298.15 K (kcal/mol): -1668.668795255
Atomization free energy at 298.15 K (kcal/mol): -1540.741045461