Molecule SMILES: CC(C)(C)C(C#C)C#C
Rotational constants A, B, C (GHz): 1.78312, 1.60469, 1.05382
Dipole moment mu (Debye): 0.5343
Isotropic polarizability alpha (Bohr^3): 89.73
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1251.459
Zero-point vibrational energy (Hartree): 0.1774
Internal energy at 0 K (Hartree): -349.894047
Internal energy at 298.15 K (Hartree): -349.883168
Enthalpy at 298.15 K (Hartree): -349.882224
Free energy at 298.15 K (Hartree): -349.928974
Heat capacity at 298.15 K (cal/mol K): 41.241
Atomization energy at 0 K (kcal/mol): -2051.843360907
Atomization energy at 298.15 K (kcal/mol): -2063.6819457011
Atomization enthalpy at 298.15 K (kcal/mol): -2075.536845729
Atomization free energy at 298.15 K (kcal/mol): -1911.390531473