Molecule SMILES: CC(CC(F)(F)F)C#C
Rotational constants A, B, C (GHz): 2.47766, 1.11642, 0.9129
Dipole moment mu (Debye): 2.1481
Isotropic polarizability alpha (Bohr^3): 63.19
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1272.8481
Zero-point vibrational energy (Hartree): 0.118367
Internal energy at 0 K (Hartree): -532.234766
Internal energy at 298.15 K (Hartree): -532.225345
Enthalpy at 298.15 K (Hartree): -532.224401
Free energy at 298.15 K (Hartree): -532.269856
Heat capacity at 298.15 K (cal/mol K): 33.909
Atomization energy at 0 K (kcal/mol): -1566.2831717971
Atomization energy at 298.15 K (kcal/mol): -1574.592018466
Atomization enthalpy at 298.15 K (kcal/mol): -1583.481938469
Atomization free energy at 298.15 K (kcal/mol): -1458.8536309971