Molecule SMILES: CC#CC#CC(F)(F)F
Rotational constants A, B, C (GHz): 5.49376, 0.52387, 0.52386
Dipole moment mu (Debye): 4.1177
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 2013.7301
Zero-point vibrational energy (Hartree): 0.071413
Internal energy at 0 K (Hartree): -529.807264
Internal energy at 298.15 K (Hartree): -529.797893
Enthalpy at 298.15 K (Hartree): -529.796949
Free energy at 298.15 K (Hartree): -529.844656
Heat capacity at 298.15 K (cal/mol K): 30.843
Atomization energy at 0 K (kcal/mol): -1298.7070591071
Atomization energy at 298.15 K (kcal/mol): -1303.4930702501
Atomization enthalpy at 298.15 K (kcal/mol): -1310.0110062331
Atomization free energy at 298.15 K (kcal/mol): -1219.4639675691