Molecule SMILES: CC(C)C(CC#C)C#C
Rotational constants A, B, C (GHz): 2.08208, 1.15679, 0.9024
Dipole moment mu (Debye): 0.1571
Isotropic polarizability alpha (Bohr^3): 90.28
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1398.7148
Zero-point vibrational energy (Hartree): 0.178501
Internal energy at 0 K (Hartree): -349.896773
Internal energy at 298.15 K (Hartree): -349.885934
Enthalpy at 298.15 K (Hartree): -349.884989
Free energy at 298.15 K (Hartree): -349.932574
Heat capacity at 298.15 K (cal/mol K): 40.065
Atomization energy at 0 K (kcal/mol): -2053.553950441
Atomization energy at 298.15 K (kcal/mol): -2065.4176355951
Atomization enthalpy at 298.15 K (kcal/mol): -2077.271908114
Atomization free energy at 298.15 K (kcal/mol): -1913.649563873