Molecule SMILES: Cc1cc(c(nc1)C)F
Rotational constants A, B, C (GHz): 3.06978, 1.32005, 0.93376
Dipole moment mu (Debye): 1.7595
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1226.6336
Zero-point vibrational energy (Hartree): 0.135226
Internal energy at 0 K (Hartree): -426.04926
Internal energy at 298.15 K (Hartree): -426.040676
Enthalpy at 298.15 K (Hartree): -426.039732
Free energy at 298.15 K (Hartree): -426.083023
Heat capacity at 298.15 K (cal/mol K): 31.198
Atomization energy at 0 K (kcal/mol): -1767.7436812291
Atomization energy at 298.15 K (kcal/mol): -1777.4669331841
Atomization enthalpy at 298.15 K (kcal/mol): -1786.949849192
Atomization free energy at 298.15 K (kcal/mol): -1652.8254480231