Molecule SMILES: Cc1c(ccc(n1)F)O
Rotational constants A, B, C (GHz): 3.06192, 1.35927, 0.94695
Dipole moment mu (Debye): 2.5412
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1145.5279
Zero-point vibrational energy (Hartree): 0.112188
Internal energy at 0 K (Hartree): -461.983773
Internal energy at 298.15 K (Hartree): -461.975922
Enthalpy at 298.15 K (Hartree): -461.974978
Free energy at 298.15 K (Hartree): -462.016084
Heat capacity at 298.15 K (cal/mol K): 29.716
Atomization energy at 0 K (kcal/mol): -1590.316766497
Atomization energy at 298.15 K (kcal/mol): -1598.7222495521
Atomization enthalpy at 298.15 K (kcal/mol): -1607.0191735501
Atomization free energy at 298.15 K (kcal/mol): -1487.602328323