Molecule SMILES: c1ccc(c(c1)CO)F
Rotational constants A, B, C (GHz): 2.48565, 1.4906, 0.93723
Dipole moment mu (Debye): 0.7561
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1174.6168
Zero-point vibrational energy (Hartree): 0.124684
Internal energy at 0 K (Hartree): -445.913329
Internal energy at 298.15 K (Hartree): -445.905364
Enthalpy at 298.15 K (Hartree): -445.904419
Free energy at 298.15 K (Hartree): -445.946443
Heat capacity at 298.15 K (cal/mol K): 29.73
Atomization energy at 0 K (kcal/mol): -1694.7166938451
Atomization energy at 298.15 K (kcal/mol): -1703.9398211271
Atomization enthalpy at 298.15 K (kcal/mol): -1712.8291136211
Atomization free energy at 298.15 K (kcal/mol): -1586.128771431