Molecule SMILES: CC(CCCC#C)C#C
Rotational constants A, B, C (GHz): 4.88768, 0.57012, 0.52635
Dipole moment mu (Debye): 0.2195
Isotropic polarizability alpha (Bohr^3): 91.68
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 2058.6156
Zero-point vibrational energy (Hartree): 0.178783
Internal energy at 0 K (Hartree): -349.895839
Internal energy at 298.15 K (Hartree): -349.884894
Enthalpy at 298.15 K (Hartree): -349.88395
Free energy at 298.15 K (Hartree): -349.932596
Heat capacity at 298.15 K (cal/mol K): 39.533
Atomization energy at 0 K (kcal/mol): -2052.9678570351
Atomization energy at 298.15 K (kcal/mol): -2064.765026235
Atomization enthalpy at 298.15 K (kcal/mol): -2076.619926263
Atomization free energy at 298.15 K (kcal/mol): -1913.663369071