Molecule SMILES: FC(F)(F)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.04238, 1.26772, 1.26768
Dipole moment mu (Debye): 0.4317
Isotropic polarizability alpha (Bohr^3): 57.71
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1019.473
Zero-point vibrational energy (Hartree): 0.110332
Internal energy at 0 K (Hartree): -548.234361
Internal energy at 298.15 K (Hartree): -548.227003
Enthalpy at 298.15 K (Hartree): -548.226058
Free energy at 298.15 K (Hartree): -548.267145
Heat capacity at 298.15 K (cal/mol K): 27.648
Atomization energy at 0 K (kcal/mol): -1417.4248593081
Atomization energy at 298.15 K (kcal/mol): -1426.139076791
Atomization enthalpy at 298.15 K (kcal/mol): -1434.43537328
Atomization free energy at 298.15 K (kcal/mol): -1314.9256567211