Molecule SMILES: Cc1cc(cc(c1)F)C
Rotational constants A, B, C (GHz): 1.75584, 1.74718, 0.88536
Dipole moment mu (Debye): 1.5961
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1287.1687
Zero-point vibrational energy (Hartree): 0.146617
Internal energy at 0 K (Hartree): -409.999873
Internal energy at 298.15 K (Hartree): -409.990961
Enthalpy at 298.15 K (Hartree): -409.990016
Free energy at 298.15 K (Hartree): -410.035389
Heat capacity at 298.15 K (cal/mol K): 32.321
Atomization energy at 0 K (kcal/mol): -1885.35706559
Atomization energy at 298.15 K (kcal/mol): -1895.7636748461
Atomization enthalpy at 298.15 K (kcal/mol): -1905.8389593501
Atomization free energy at 298.15 K (kcal/mol): -1765.1614816941