Molecule SMILES: Cc1cc(=O)c(no1)F
Rotational constants A, B, C (GHz): 3.22903, 1.37752, 0.97142
Dipole moment mu (Debye): 4.539
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1109.525
Zero-point vibrational energy (Hartree): 0.087423
Internal energy at 0 K (Hartree): -497.846529
Internal energy at 298.15 K (Hartree): -497.838891
Enthalpy at 298.15 K (Hartree): -497.837947
Free energy at 298.15 K (Hartree): -497.879013
Heat capacity at 298.15 K (cal/mol K): 27.753
Atomization energy at 0 K (kcal/mol): -1367.8616884521
Atomization energy at 298.15 K (kcal/mol): -1374.623097927
Atomization enthalpy at 298.15 K (kcal/mol): -1381.734029915
Atomization free energy at 298.15 K (kcal/mol): -1278.3707474351