Molecule SMILES: c1cc(cc(c1)F)O
Rotational constants A, B, C (GHz): 3.76667, 1.79612, 1.21619
Dipole moment mu (Debye): 0.8274
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 891.4583
Zero-point vibrational energy (Hartree): 0.096489
Internal energy at 0 K (Hartree): -406.634605
Internal energy at 298.15 K (Hartree): -406.628349
Enthalpy at 298.15 K (Hartree): -406.627405
Free energy at 298.15 K (Hartree): -406.664857
Heat capacity at 298.15 K (cal/mol K): 24.718
Atomization energy at 0 K (kcal/mol): -1424.0055461911
Atomization energy at 298.15 K (kcal/mol): -1431.6348006131
Atomization enthalpy at 298.15 K (kcal/mol): -1438.74636011
Atomization free energy at 298.15 K (kcal/mol): -1336.1197731961