Molecule SMILES: c1cnc(nc1F)F
Rotational constants A, B, C (GHz): 3.97905, 1.9356, 1.30217
Dipole moment mu (Debye): 3.0388
Isotropic polarizability alpha (Bohr^3): 50.35
HOMO energy (Hartree): -0.2873
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 794.454
Zero-point vibrational energy (Hartree): 0.061369
Internal energy at 0 K (Hartree): -462.773897
Internal energy at 298.15 K (Hartree): -462.768376
Enthalpy at 298.15 K (Hartree): -462.767432
Free energy at 298.15 K (Hartree): -462.803836
Heat capacity at 298.15 K (cal/mol K): 20.406
Atomization energy at 0 K (kcal/mol): -1117.644357229
Atomization energy at 298.15 K (kcal/mol): -1123.067917516
Atomization enthalpy at 298.15 K (kcal/mol): -1128.400488998
Atomization free energy at 298.15 K (kcal/mol): -1049.089626488