Molecule SMILES: CCc1cc(ccn1)F
Rotational constants A, B, C (GHz): 3.29756, 1.10898, 0.88315
Dipole moment mu (Debye): 0.5023
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1292.8659
Zero-point vibrational energy (Hartree): 0.136707
Internal energy at 0 K (Hartree): -426.044951
Internal energy at 298.15 K (Hartree): -426.036986
Enthalpy at 298.15 K (Hartree): -426.036042
Free energy at 298.15 K (Hartree): -426.078278
Heat capacity at 298.15 K (cal/mol K): 29.807
Atomization energy at 0 K (kcal/mol): -1765.0397449481
Atomization energy at 298.15 K (kcal/mol): -1775.1514249741
Atomization enthalpy at 298.15 K (kcal/mol): -1784.634340982
Atomization free energy at 298.15 K (kcal/mol): -1649.8479178181