Molecule SMILES: C#CCCCC(F)(F)F
Rotational constants A, B, C (GHz): 4.29891, 0.62322, 0.60874
Dipole moment mu (Debye): 1.7357
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1747.5981
Zero-point vibrational energy (Hartree): 0.11876
Internal energy at 0 K (Hartree): -532.235845
Internal energy at 298.15 K (Hartree): -532.226415
Enthalpy at 298.15 K (Hartree): -532.225471
Free energy at 298.15 K (Hartree): -532.271454
Heat capacity at 298.15 K (cal/mol K): 33.322
Atomization energy at 0 K (kcal/mol): -1566.9602540081
Atomization energy at 298.15 K (kcal/mol): -1575.263453096
Atomization enthalpy at 298.15 K (kcal/mol): -1584.153373099
Atomization free energy at 298.15 K (kcal/mol): -1459.856390379