Molecule SMILES: CC(C)C(C)C#CC#C
Rotational constants A, B, C (GHz): 3.30414, 0.74183, 0.62781
Dipole moment mu (Debye): 1.2353
Isotropic polarizability alpha (Bohr^3): 101.94
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1804.906
Zero-point vibrational energy (Hartree): 0.178883
Internal energy at 0 K (Hartree): -349.916166
Internal energy at 298.15 K (Hartree): -349.905204
Enthalpy at 298.15 K (Hartree): -349.90426
Free energy at 298.15 K (Hartree): -349.952355
Heat capacity at 298.15 K (cal/mol K): 40.069
Atomization energy at 0 K (kcal/mol): -2065.723232478
Atomization energy at 298.15 K (kcal/mol): -2077.5097340251
Atomization enthalpy at 298.15 K (kcal/mol): -2089.364634053
Atomization free energy at 298.15 K (kcal/mol): -1926.0623194021