Molecule SMILES: Cn1ccc(=O)c(c1)F
Rotational constants A, B, C (GHz): 3.05038, 1.37138, 0.95194
Dipole moment mu (Debye): 7.4726
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1154.826
Zero-point vibrational energy (Hartree): 0.112964
Internal energy at 0 K (Hartree): -461.957632
Internal energy at 298.15 K (Hartree): -461.949706
Enthalpy at 298.15 K (Hartree): -461.948762
Free energy at 298.15 K (Hartree): -461.990763
Heat capacity at 298.15 K (cal/mol K): 28.942
Atomization energy at 0 K (kcal/mol): -1573.913053728
Atomization energy at 298.15 K (kcal/mol): -1582.271473608
Atomization enthalpy at 298.15 K (kcal/mol): -1590.568397606
Atomization free energy at 298.15 K (kcal/mol): -1471.713172934