Molecule SMILES: Cc1cccc(c1F)N
Rotational constants A, B, C (GHz): 2.27005, 1.80608, 1.0131
Dipole moment mu (Debye): 1.2936
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1131.6247
Zero-point vibrational energy (Hartree): 0.136406
Internal energy at 0 K (Hartree): -426.050345
Internal energy at 298.15 K (Hartree): -426.041988
Enthalpy at 298.15 K (Hartree): -426.041044
Free energy at 298.15 K (Hartree): -426.083167
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -1768.424528494
Atomization energy at 298.15 K (kcal/mol): -1778.2902249921
Atomization enthalpy at 298.15 K (kcal/mol): -1787.773141
Atomization free energy at 298.15 K (kcal/mol): -1652.9158093191