Molecule SMILES: CC#CC(C#C)C(C)C
Rotational constants A, B, C (GHz): 2.02698, 1.06367, 0.7268
Dipole moment mu (Debye): 0.7342
Isotropic polarizability alpha (Bohr^3): 93.78
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1618.992
Zero-point vibrational energy (Hartree): 0.178096
Internal energy at 0 K (Hartree): -349.904644
Internal energy at 298.15 K (Hartree): -349.893175
Enthalpy at 298.15 K (Hartree): -349.892231
Free energy at 298.15 K (Hartree): -349.9427
Heat capacity at 298.15 K (cal/mol K): 40.389
Atomization energy at 0 K (kcal/mol): -2058.4930737801
Atomization energy at 298.15 K (kcal/mol): -2069.9614282641
Atomization enthalpy at 298.15 K (kcal/mol): -2081.816328292
Atomization free energy at 298.15 K (kcal/mol): -1920.0037200071