Molecule SMILES: Cc1nccc(n1)F
Rotational constants A, B, C (GHz): 3.84549, 1.92156, 1.2915
Dipole moment mu (Debye): 1.3517
Isotropic polarizability alpha (Bohr^3): 62.06
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 869.8139
Zero-point vibrational energy (Hartree): 0.096202
Internal energy at 0 K (Hartree): -402.817019
Internal energy at 298.15 K (Hartree): -402.810357
Enthalpy at 298.15 K (Hartree): -402.809413
Free energy at 298.15 K (Hartree): -402.848533
Heat capacity at 298.15 K (cal/mol K): 24.026
Atomization energy at 0 K (kcal/mol): -1377.5968630781
Atomization energy at 298.15 K (kcal/mol): -1384.9707213371
Atomization enthalpy at 298.15 K (kcal/mol): -1392.082280834
Atomization free energy at 298.15 K (kcal/mol): -1290.142816275