Molecule SMILES: Cc1c(cccn1)F
Rotational constants A, B, C (GHz): 3.27315, 2.28017, 1.35517
Dipole moment mu (Debye): 1.3737
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 848.7611
Zero-point vibrational energy (Hartree): 0.107901
Internal energy at 0 K (Hartree): -386.754771
Internal energy at 298.15 K (Hartree): -386.748023
Enthalpy at 298.15 K (Hartree): -386.747079
Free energy at 298.15 K (Hartree): -386.785906
Heat capacity at 298.15 K (cal/mol K): 25.098
Atomization energy at 0 K (kcal/mol): -1487.13985419
Atomization energy at 298.15 K (kcal/mol): -1495.348926928
Atomization enthalpy at 298.15 K (kcal/mol): -1503.05348243
Atomization free energy at 298.15 K (kcal/mol): -1393.0706075091