Molecule SMILES: Cc1ccc(cc1F)N
Rotational constants A, B, C (GHz): 3.06918, 1.30055, 0.91943
Dipole moment mu (Debye): 2.1859
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.1995
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1224.2967
Zero-point vibrational energy (Hartree): 0.136276
Internal energy at 0 K (Hartree): -426.050942
Internal energy at 298.15 K (Hartree): -426.042573
Enthalpy at 298.15 K (Hartree): -426.041629
Free energy at 298.15 K (Hartree): -426.083771
Heat capacity at 298.15 K (cal/mol K): 32.108
Atomization energy at 0 K (kcal/mol): -1768.7991513671
Atomization energy at 298.15 K (kcal/mol): -1778.6573177571
Atomization enthalpy at 298.15 K (kcal/mol): -1788.140233765
Atomization free energy at 298.15 K (kcal/mol): -1653.2948247551