Molecule SMILES: c1cc(cc(c1)F)N
Rotational constants A, B, C (GHz): 3.73583, 1.7933, 1.21295
Dipole moment mu (Debye): 2.5205
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 913.5594
Zero-point vibrational energy (Hartree): 0.108812
Internal energy at 0 K (Hartree): -386.757035
Internal energy at 298.15 K (Hartree): -386.750478
Enthalpy at 298.15 K (Hartree): -386.749534
Free energy at 298.15 K (Hartree): -386.787461
Heat capacity at 298.15 K (cal/mol K): 26.128
Atomization energy at 0 K (kcal/mol): -1488.560534566
Atomization energy at 298.15 K (kcal/mol): -1496.889461523
Atomization enthalpy at 298.15 K (kcal/mol): -1504.594017025
Atomization free energy at 298.15 K (kcal/mol): -1394.046384004