Molecule SMILES: OCC(C=O)C#CC=O
Rotational constants A, B, C (GHz): 3.17521, 0.68389, 0.58406
Dipole moment mu (Debye): 1.8468
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1780.1661
Zero-point vibrational energy (Hartree): 0.108403
Internal energy at 0 K (Hartree): -457.734187
Internal energy at 298.15 K (Hartree): -457.723945
Enthalpy at 298.15 K (Hartree): -457.723001
Free energy at 298.15 K (Hartree): -457.771961
Heat capacity at 298.15 K (cal/mol K): 33.15
Atomization energy at 0 K (kcal/mol): -1542.5300736201
Atomization energy at 298.15 K (kcal/mol): -1549.4351826561
Atomization enthalpy at 298.15 K (kcal/mol): -1557.7321066541
Atomization free energy at 298.15 K (kcal/mol): -1443.208576609