Molecule SMILES: Cc1cc(ncc1C)F
Rotational constants A, B, C (GHz): 3.0512, 1.30653, 0.92525
Dipole moment mu (Debye): 3.7522
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1214.3007
Zero-point vibrational energy (Hartree): 0.135945
Internal energy at 0 K (Hartree): -426.055264
Internal energy at 298.15 K (Hartree): -426.047099
Enthalpy at 298.15 K (Hartree): -426.046155
Free energy at 298.15 K (Hartree): -426.087889
Heat capacity at 298.15 K (cal/mol K): 30.778
Atomization energy at 0 K (kcal/mol): -1771.511245265
Atomization energy at 298.15 K (kcal/mol): -1781.497423491
Atomization enthalpy at 298.15 K (kcal/mol): -1790.980339499
Atomization free energy at 298.15 K (kcal/mol): -1655.878906817