Molecule SMILES: c1cc(c(cc1N)F)O
Rotational constants A, B, C (GHz): 3.12906, 1.31572, 0.92715
Dipole moment mu (Debye): 2.1596
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1167.3846
Zero-point vibrational energy (Hartree): 0.113229
Internal energy at 0 K (Hartree): -461.975484
Internal energy at 298.15 K (Hartree): -461.967707
Enthalpy at 298.15 K (Hartree): -461.966763
Free energy at 298.15 K (Hartree): -462.007353
Heat capacity at 298.15 K (cal/mol K): 30.658
Atomization energy at 0 K (kcal/mol): -1585.1153443961
Atomization energy at 298.15 K (kcal/mol): -1593.567263117
Atomization enthalpy at 298.15 K (kcal/mol): -1601.8641871151
Atomization free energy at 298.15 K (kcal/mol): -1482.123547244