Molecule SMILES: CC#CC(=O)C#CC=O
Rotational constants A, B, C (GHz): 2.84298, 0.66345, 0.55053
Dipole moment mu (Debye): 4.4978
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): -0.0922
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1902.7488
Zero-point vibrational energy (Hartree): 0.085027
Internal energy at 0 K (Hartree): -419.38417
Internal energy at 298.15 K (Hartree): -419.374105
Enthalpy at 298.15 K (Hartree): -419.373161
Free energy at 298.15 K (Hartree): -419.424473
Heat capacity at 298.15 K (cal/mol K): 31.558
Atomization energy at 0 K (kcal/mol): -1459.9097286441
Atomization energy at 298.15 K (kcal/mol): -1465.149428794
Atomization enthalpy at 298.15 K (kcal/mol): -1472.260360782
Atomization free energy at 298.15 K (kcal/mol): -1375.802187338