Molecule SMILES: CCc1ccc(cc1)F
Rotational constants A, B, C (GHz): 4.45194, 0.92572, 0.82191
Dipole moment mu (Debye): 1.5845
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1390.583
Zero-point vibrational energy (Hartree): 0.148219
Internal energy at 0 K (Hartree): -409.993025
Internal energy at 298.15 K (Hartree): -409.984891
Enthalpy at 298.15 K (Hartree): -409.983947
Free energy at 298.15 K (Hartree): -410.02645
Heat capacity at 298.15 K (cal/mol K): 30.907
Atomization energy at 0 K (kcal/mol): -1881.0598839581
Atomization energy at 298.15 K (kcal/mol): -1891.9546952161
Atomization enthalpy at 298.15 K (kcal/mol): -1902.030607229
Atomization free energy at 298.15 K (kcal/mol): -1759.5521787431