Molecule SMILES: Cc1ccc(c(c1)N)F
Rotational constants A, B, C (GHz): 3.09719, 1.29221, 0.91778
Dipole moment mu (Debye): 1.6615
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1225.2745
Zero-point vibrational energy (Hartree): 0.13624
Internal energy at 0 K (Hartree): -426.049194
Internal energy at 298.15 K (Hartree): -426.04077
Enthalpy at 298.15 K (Hartree): -426.039826
Free energy at 298.15 K (Hartree): -426.082652
Heat capacity at 298.15 K (cal/mol K): 32.083
Atomization energy at 0 K (kcal/mol): -1767.7022656351
Atomization energy at 298.15 K (kcal/mol): -1777.5259190301
Atomization enthalpy at 298.15 K (kcal/mol): -1787.008835038
Atomization free energy at 298.15 K (kcal/mol): -1652.5926421841