Molecule SMILES: CC(C=O)C#CC(C)=O
Rotational constants A, B, C (GHz): 3.33359, 0.66491, 0.59919
Dipole moment mu (Debye): 2.4607
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1840.069
Zero-point vibrational energy (Hartree): 0.131217
Internal energy at 0 K (Hartree): -421.827633
Internal energy at 298.15 K (Hartree): -421.81694
Enthalpy at 298.15 K (Hartree): -421.815996
Free energy at 298.15 K (Hartree): -421.866526
Heat capacity at 298.15 K (cal/mol K): 35.262
Atomization energy at 0 K (kcal/mol): -1737.5015124831
Atomization energy at 298.15 K (kcal/mol): -1745.901347957
Atomization enthalpy at 298.15 K (kcal/mol): -1755.384263965
Atomization free energy at 298.15 K (kcal/mol): -1625.7672599431