Molecule SMILES: CCCC(C)C#CC#C
Rotational constants A, B, C (GHz): 3.65452, 0.58094, 0.51643
Dipole moment mu (Debye): 1.3938
Isotropic polarizability alpha (Bohr^3): 102.8
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 2147.9168
Zero-point vibrational energy (Hartree): 0.1794
Internal energy at 0 K (Hartree): -349.915607
Internal energy at 298.15 K (Hartree): -349.904619
Enthalpy at 298.15 K (Hartree): -349.903675
Free energy at 298.15 K (Hartree): -349.952343
Heat capacity at 298.15 K (cal/mol K): 39.431
Atomization energy at 0 K (kcal/mol): -2065.3724549471
Atomization energy at 298.15 K (kcal/mol): -2077.1426412601
Atomization enthalpy at 298.15 K (kcal/mol): -2088.997541288
Atomization free energy at 298.15 K (kcal/mol): -1926.054789294