Molecule SMILES: FC(F)(F)C1NCC=C1
Rotational constants A, B, C (GHz): 3.17406, 1.25033, 1.10344
Dipole moment mu (Debye): 3.0227
Isotropic polarizability alpha (Bohr^3): 59.1
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1080.9427
Zero-point vibrational energy (Hartree): 0.110272
Internal energy at 0 K (Hartree): -548.316196
Internal energy at 298.15 K (Hartree): -548.308348
Enthalpy at 298.15 K (Hartree): -548.307403
Free energy at 298.15 K (Hartree): -548.349419
Heat capacity at 298.15 K (cal/mol K): 28.844
Atomization energy at 0 K (kcal/mol): -1468.777058323
Atomization energy at 298.15 K (kcal/mol): -1477.1837963961
Atomization enthalpy at 298.15 K (kcal/mol): -1485.4800928851
Atomization free energy at 298.15 K (kcal/mol): -1366.553332187