Molecule SMILES: CCc1ccc(nc1)F
Rotational constants A, B, C (GHz): 4.59688, 0.94876, 0.84231
Dipole moment mu (Debye): 3.3278
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1348.6343
Zero-point vibrational energy (Hartree): 0.136823
Internal energy at 0 K (Hartree): -426.048525
Internal energy at 298.15 K (Hartree): -426.040566
Enthalpy at 298.15 K (Hartree): -426.039621
Free energy at 298.15 K (Hartree): -426.081821
Heat capacity at 298.15 K (cal/mol K): 29.693
Atomization energy at 0 K (kcal/mol): -1767.282462114
Atomization energy at 298.15 K (kcal/mol): -1777.3979071941
Atomization enthalpy at 298.15 K (kcal/mol): -1786.8801956931
Atomization free energy at 298.15 K (kcal/mol): -1652.071182205