Molecule SMILES: Cc1cc(ccc1N)F
Rotational constants A, B, C (GHz): 3.0332, 1.28547, 0.90883
Dipole moment mu (Debye): 2.7957
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1218.1914
Zero-point vibrational energy (Hartree): 0.136464
Internal energy at 0 K (Hartree): -426.04792
Internal energy at 298.15 K (Hartree): -426.039776
Enthalpy at 298.15 K (Hartree): -426.038832
Free energy at 298.15 K (Hartree): -426.080217
Heat capacity at 298.15 K (cal/mol K): 31.894
Atomization energy at 0 K (kcal/mol): -1766.902819169
Atomization energy at 298.15 K (kcal/mol): -1776.9021750841
Atomization enthalpy at 298.15 K (kcal/mol): -1786.3850910921
Atomization free energy at 298.15 K (kcal/mol): -1651.0646577691