Molecule SMILES: Cc1cnc(cc1F)F
Rotational constants A, B, C (GHz): 3.15033, 1.30745, 0.92928
Dipole moment mu (Debye): 2.3873
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1140.8694
Zero-point vibrational energy (Hartree): 0.100251
Internal energy at 0 K (Hartree): -486.008701
Internal energy at 298.15 K (Hartree): -486.001221
Enthalpy at 298.15 K (Hartree): -486.000277
Free energy at 298.15 K (Hartree): -486.040948
Heat capacity at 298.15 K (cal/mol K): 27.761
Atomization energy at 0 K (kcal/mol): -1509.399480947
Atomization energy at 298.15 K (kcal/mol): -1517.1492170971
Atomization enthalpy at 298.15 K (kcal/mol): -1524.85314509
Atomization free energy at 298.15 K (kcal/mol): -1413.4175868341