Molecule SMILES: CC(C)(C#C)C#C
Rotational constants A, B, C (GHz): 3.30736, 2.21172, 1.85995
Dipole moment mu (Debye): 0.6206
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 776.0986
Zero-point vibrational energy (Hartree): 0.121207
Internal energy at 0 K (Hartree): -271.316064
Internal energy at 298.15 K (Hartree): -271.307761
Enthalpy at 298.15 K (Hartree): -271.306817
Free energy at 298.15 K (Hartree): -271.347683
Heat capacity at 298.15 K (cal/mol K): 30.83
Atomization energy at 0 K (kcal/mol): -1497.535168284
Atomization energy at 298.15 K (kcal/mol): -1505.6576447801
Atomization enthalpy at 298.15 K (kcal/mol): -1513.955823796
Atomization free energy at 298.15 K (kcal/mol): -1400.002699432