Molecule SMILES: Cc1cc(c(nc1)O)F
Rotational constants A, B, C (GHz): 3.07992, 1.35008, 0.94412
Dipole moment mu (Debye): 2.0014
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1168.5094
Zero-point vibrational energy (Hartree): 0.112799
Internal energy at 0 K (Hartree): -461.983114
Internal energy at 298.15 K (Hartree): -461.975326
Enthalpy at 298.15 K (Hartree): -461.974382
Free energy at 298.15 K (Hartree): -462.015611
Heat capacity at 298.15 K (cal/mol K): 29.244
Atomization energy at 0 K (kcal/mol): -1589.9032380661
Atomization energy at 298.15 K (kcal/mol): -1598.348254188
Atomization enthalpy at 298.15 K (kcal/mol): -1606.645178186
Atomization free energy at 298.15 K (kcal/mol): -1487.305516566