Molecule SMILES: Cc1cc(cc(c1)F)N
Rotational constants A, B, C (GHz): 1.79269, 1.75735, 0.89303
Dipole moment mu (Debye): 2.4848
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1247.623
Zero-point vibrational energy (Hartree): 0.136103
Internal energy at 0 K (Hartree): -426.051045
Internal energy at 298.15 K (Hartree): -426.042605
Enthalpy at 298.15 K (Hartree): -426.041661
Free energy at 298.15 K (Hartree): -426.084759
Heat capacity at 298.15 K (cal/mol K): 32.19
Atomization energy at 0 K (kcal/mol): -1768.863784794
Atomization energy at 298.15 K (kcal/mol): -1778.6773980451
Atomization enthalpy at 298.15 K (kcal/mol): -1788.160314053
Atomization free energy at 298.15 K (kcal/mol): -1653.9148036471