Molecule SMILES: CCc1cccc(n1)F
Rotational constants A, B, C (GHz): 2.78465, 1.2613, 0.92152
Dipole moment mu (Debye): 2.6817
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1250.8385
Zero-point vibrational energy (Hartree): 0.136765
Internal energy at 0 K (Hartree): -426.052093
Internal energy at 298.15 K (Hartree): -426.04416
Enthalpy at 298.15 K (Hartree): -426.043216
Free energy at 298.15 K (Hartree): -426.085316
Heat capacity at 298.15 K (cal/mol K): 29.756
Atomization energy at 0 K (kcal/mol): -1769.5214142261
Atomization energy at 298.15 K (kcal/mol): -1779.6531745401
Atomization enthalpy at 298.15 K (kcal/mol): -1789.136090548
Atomization free energy at 298.15 K (kcal/mol): -1654.2643261601