Molecule SMILES: CCc1cc(cnc1)F
Rotational constants A, B, C (GHz): 2.98984, 1.14506, 0.88569
Dipole moment mu (Debye): 2.3535
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1291.4044
Zero-point vibrational energy (Hartree): 0.136736
Internal energy at 0 K (Hartree): -426.03911
Internal energy at 298.15 K (Hartree): -426.031137
Enthalpy at 298.15 K (Hartree): -426.030193
Free energy at 298.15 K (Hartree): -426.072393
Heat capacity at 298.15 K (cal/mol K): 29.791
Atomization energy at 0 K (kcal/mol): -1761.374464879
Atomization energy at 298.15 K (kcal/mol): -1771.4811248331
Atomization enthalpy at 298.15 K (kcal/mol): -1780.964040841
Atomization free energy at 298.15 K (kcal/mol): -1646.155027353