Molecule SMILES: CC#CC(C)(C)C#CC
Rotational constants A, B, C (GHz): 2.03664, 0.87501, 0.71162
Dipole moment mu (Debye): 0.2717
Isotropic polarizability alpha (Bohr^3): 97.08
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1753.227
Zero-point vibrational energy (Hartree): 0.177805
Internal energy at 0 K (Hartree): -349.915986
Internal energy at 298.15 K (Hartree): -349.903901
Enthalpy at 298.15 K (Hartree): -349.902957
Free energy at 298.15 K (Hartree): -349.956113
Heat capacity at 298.15 K (cal/mol K): 40.97
Atomization energy at 0 K (kcal/mol): -2065.610280858
Atomization energy at 298.15 K (kcal/mol): -2076.6920897981
Atomization enthalpy at 298.15 K (kcal/mol): -2088.546989826
Atomization free energy at 298.15 K (kcal/mol): -1928.4204982241