Molecule SMILES: CC(C)C(C)(C#C)C#C
Rotational constants A, B, C (GHz): 1.77328, 1.43437, 1.25265
Dipole moment mu (Debye): 0.5809
Isotropic polarizability alpha (Bohr^3): 89.92
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1220.9851
Zero-point vibrational energy (Hartree): 0.177716
Internal energy at 0 K (Hartree): -349.892056
Internal energy at 298.15 K (Hartree): -349.881118
Enthalpy at 298.15 K (Hartree): -349.880173
Free energy at 298.15 K (Hartree): -349.927041
Heat capacity at 298.15 K (cal/mol K): 41.259
Atomization energy at 0 K (kcal/mol): -2050.5939904881
Atomization energy at 298.15 K (kcal/mol): -2062.3955522511
Atomization enthalpy at 298.15 K (kcal/mol): -2074.24982477
Atomization free energy at 298.15 K (kcal/mol): -1910.177556576