Molecule SMILES: c1c(nc[nH]1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.55233, 1.21302, 1.07362
Dipole moment mu (Debye): 5.5238
Isotropic polarizability alpha (Bohr^3): 52.56
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1048.1532
Zero-point vibrational energy (Hartree): 0.076235
Internal energy at 0 K (Hartree): -563.212078
Internal energy at 298.15 K (Hartree): -563.204959
Enthalpy at 298.15 K (Hartree): -563.204015
Free energy at 298.15 K (Hartree): -563.244757
Heat capacity at 298.15 K (cal/mol K): 25.847
Atomization energy at 0 K (kcal/mol): -1255.1805248311
Atomization energy at 298.15 K (kcal/mol): -1261.3784312241
Atomization enthalpy at 298.15 K (kcal/mol): -1267.8963672071
Atomization free energy at 298.15 K (kcal/mol): -1172.3637695381