Molecule SMILES: COC(C)C#CC#C
Rotational constants A, B, C (GHz): 5.87388, 0.81721, 0.73836
Dipole moment mu (Debye): 1.6971
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1504.1596
Zero-point vibrational energy (Hartree): 0.126802
Internal energy at 0 K (Hartree): -346.536764
Internal energy at 298.15 K (Hartree): -346.527328
Enthalpy at 298.15 K (Hartree): -346.526384
Free energy at 298.15 K (Hartree): -346.571368
Heat capacity at 298.15 K (cal/mol K): 32.905
Atomization energy at 0 K (kcal/mol): -1595.502500873
Atomization energy at 298.15 K (kcal/mol): -1603.802562416
Atomization enthalpy at 298.15 K (kcal/mol): -1612.693109928
Atomization free energy at 298.15 K (kcal/mol): -1490.460004309