Molecule SMILES: CC(C)(C#C)C(F)(F)F
Rotational constants A, B, C (GHz): 2.11585, 1.472, 1.31806
Dipole moment mu (Debye): 1.896
Isotropic polarizability alpha (Bohr^3): 62.91
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1049.5536
Zero-point vibrational energy (Hartree): 0.117463
Internal energy at 0 K (Hartree): -532.235587
Internal energy at 298.15 K (Hartree): -532.22603
Enthalpy at 298.15 K (Hartree): -532.225086
Free energy at 298.15 K (Hartree): -532.269669
Heat capacity at 298.15 K (cal/mol K): 35.184
Atomization energy at 0 K (kcal/mol): -1566.7983566861
Atomization energy at 298.15 K (kcal/mol): -1575.0218621311
Atomization enthalpy at 298.15 K (kcal/mol): -1583.9117821341
Atomization free energy at 298.15 K (kcal/mol): -1458.7362868141