Molecule SMILES: c1cc(c(nc1)O)F
Rotational constants A, B, C (GHz): 3.32147, 2.36075, 1.37995
Dipole moment mu (Debye): 1.6347
Isotropic polarizability alpha (Bohr^3): 59.63
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 798.3671
Zero-point vibrational energy (Hartree): 0.085413
Internal energy at 0 K (Hartree): -422.689163
Internal energy at 298.15 K (Hartree): -422.683168
Enthalpy at 298.15 K (Hartree): -422.682224
Free energy at 298.15 K (Hartree): -422.719245
Heat capacity at 298.15 K (cal/mol K): 23.152
Atomization energy at 0 K (kcal/mol): -1309.6370108691
Atomization energy at 298.15 K (kcal/mol): -1316.540864887
Atomization enthalpy at 298.15 K (kcal/mol): -1323.059428379
Atomization free energy at 298.15 K (kcal/mol): -1228.0219353111