Molecule SMILES: CCC(C)C(C#C)C#C
Rotational constants A, B, C (GHz): 2.06099, 1.19903, 0.80186
Dipole moment mu (Debye): 0.6111
Isotropic polarizability alpha (Bohr^3): 90.65
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1470.5696
Zero-point vibrational energy (Hartree): 0.178339
Internal energy at 0 K (Hartree): -349.891191
Internal energy at 298.15 K (Hartree): -349.88026
Enthalpy at 298.15 K (Hartree): -349.879316
Free energy at 298.15 K (Hartree): -349.92717
Heat capacity at 298.15 K (cal/mol K): 40.201
Atomization energy at 0 K (kcal/mol): -2050.051195203
Atomization energy at 298.15 K (kcal/mol): -2061.8571495291
Atomization enthalpy at 298.15 K (kcal/mol): -2073.712049557
Atomization free energy at 298.15 K (kcal/mol): -1910.258505237