Molecule SMILES: c1cc(ccc1N)F
Rotational constants A, B, C (GHz): 5.62408, 1.44887, 1.15342
Dipole moment mu (Debye): 2.7119
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 950.0397
Zero-point vibrational energy (Hartree): 0.108737
Internal energy at 0 K (Hartree): -386.754361
Internal energy at 298.15 K (Hartree): -386.747754
Enthalpy at 298.15 K (Hartree): -386.74681
Free energy at 298.15 K (Hartree): -386.784852
Heat capacity at 298.15 K (cal/mol K): 26.102
Atomization energy at 0 K (kcal/mol): -1486.8825755
Atomization energy at 298.15 K (kcal/mol): -1495.180127007
Atomization enthalpy at 298.15 K (kcal/mol): -1502.884682509
Atomization free energy at 298.15 K (kcal/mol): -1392.409213023