Molecule SMILES: Cc1cc(ncc1F)F
Rotational constants A, B, C (GHz): 3.12975, 1.30384, 0.92565
Dipole moment mu (Debye): 2.8268
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1138.0581
Zero-point vibrational energy (Hartree): 0.100082
Internal energy at 0 K (Hartree): -486.005837
Internal energy at 298.15 K (Hartree): -485.998306
Enthalpy at 298.15 K (Hartree): -485.997362
Free energy at 298.15 K (Hartree): -486.038293
Heat capacity at 298.15 K (cal/mol K): 27.839
Atomization energy at 0 K (kcal/mol): -1507.602295171
Atomization energy at 298.15 K (kcal/mol): -1515.3200283621
Atomization enthalpy at 298.15 K (kcal/mol): -1523.0239563551
Atomization free energy at 298.15 K (kcal/mol): -1411.7515504391