Molecule SMILES: CCCC(=O)C#CC=O
Rotational constants A, B, C (GHz): 4.3369, 0.55243, 0.50383
Dipole moment mu (Debye): 3.0848
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 2129.4729
Zero-point vibrational energy (Hartree): 0.13188
Internal energy at 0 K (Hartree): -421.822027
Internal energy at 298.15 K (Hartree): -421.811547
Enthalpy at 298.15 K (Hartree): -421.810603
Free energy at 298.15 K (Hartree): -421.859747
Heat capacity at 298.15 K (cal/mol K): 34.437
Atomization energy at 0 K (kcal/mol): -1733.9836970291
Atomization energy at 298.15 K (kcal/mol): -1742.5171919201
Atomization enthalpy at 298.15 K (kcal/mol): -1752.0001079281
Atomization free energy at 298.15 K (kcal/mol): -1621.5133764321