Molecule SMILES: CC(=O)CCC#CC=O
Rotational constants A, B, C (GHz): 7.22334, 0.4727, 0.44729
Dipole moment mu (Debye): 4.79
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 2305.3296
Zero-point vibrational energy (Hartree): 0.131334
Internal energy at 0 K (Hartree): -421.830126
Internal energy at 298.15 K (Hartree): -421.819408
Enthalpy at 298.15 K (Hartree): -421.818463
Free energy at 298.15 K (Hartree): -421.869782
Heat capacity at 298.15 K (cal/mol K): 34.628
Atomization energy at 0 K (kcal/mol): -1739.0658924201
Atomization energy at 298.15 K (kcal/mol): -1747.4500401691
Atomization enthalpy at 298.15 K (kcal/mol): -1756.932328668
Atomization free energy at 298.15 K (kcal/mol): -1627.8104292471