Molecule SMILES: Cc1ccc(c(c1)F)N
Rotational constants A, B, C (GHz): 3.07736, 1.29823, 0.91909
Dipole moment mu (Debye): 1.4218
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1229.4955
Zero-point vibrational energy (Hartree): 0.136241
Internal energy at 0 K (Hartree): -426.048993
Internal energy at 298.15 K (Hartree): -426.040571
Enthalpy at 298.15 K (Hartree): -426.039627
Free energy at 298.15 K (Hartree): -426.082305
Heat capacity at 298.15 K (cal/mol K): 32.064
Atomization energy at 0 K (kcal/mol): -1767.576136326
Atomization energy at 298.15 K (kcal/mol): -1777.4010447391
Atomization enthalpy at 298.15 K (kcal/mol): -1786.883960747
Atomization free energy at 298.15 K (kcal/mol): -1652.3748965611