Molecule SMILES: CC#CC(=O)C(C)C#C
Rotational constants A, B, C (GHz): 2.37042, 1.0251, 0.77152
Dipole moment mu (Debye): 3.2472
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1507.6549
Zero-point vibrational energy (Hartree): 0.131098
Internal energy at 0 K (Hartree): -384.650518
Internal energy at 298.15 K (Hartree): -384.639699
Enthalpy at 298.15 K (Hartree): -384.638755
Free energy at 298.15 K (Hartree): -384.690598
Heat capacity at 298.15 K (cal/mol K): 36.489
Atomization energy at 0 K (kcal/mol): -1763.036108711
Atomization energy at 298.15 K (kcal/mol): -1771.3575055601
Atomization enthalpy at 298.15 K (kcal/mol): -1780.840421568
Atomization free energy at 298.15 K (kcal/mol): -1652.3027330261