Molecule SMILES: CCc1ccc(cn1)F
Rotational constants A, B, C (GHz): 4.54572, 0.96215, 0.84485
Dipole moment mu (Debye): 1.7605
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1341.596
Zero-point vibrational energy (Hartree): 0.136582
Internal energy at 0 K (Hartree): -426.04129
Internal energy at 298.15 K (Hartree): -426.033301
Enthalpy at 298.15 K (Hartree): -426.032357
Free energy at 298.15 K (Hartree): -426.074655
Heat capacity at 298.15 K (cal/mol K): 29.863
Atomization energy at 0 K (kcal/mol): -1762.742434499
Atomization energy at 298.15 K (kcal/mol): -1772.8390543091
Atomization enthalpy at 298.15 K (kcal/mol): -1782.321970317
Atomization free energy at 298.15 K (kcal/mol): -1647.574452711