Molecule SMILES: CC(CC(C)C#C)C#C
Rotational constants A, B, C (GHz): 2.52325, 0.887, 0.81957
Dipole moment mu (Debye): 0.7685
Isotropic polarizability alpha (Bohr^3): 90.71
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1543.863
Zero-point vibrational energy (Hartree): 0.178518
Internal energy at 0 K (Hartree): -349.897041
Internal energy at 298.15 K (Hartree): -349.886118
Enthalpy at 298.15 K (Hartree): -349.885174
Free energy at 298.15 K (Hartree): -349.9333
Heat capacity at 298.15 K (cal/mol K): 40.105
Atomization energy at 0 K (kcal/mol): -2053.722122853
Atomization energy at 298.15 K (kcal/mol): -2065.5330972511
Atomization enthalpy at 298.15 K (kcal/mol): -2077.387997279
Atomization free energy at 298.15 K (kcal/mol): -1914.105135407