Molecule SMILES: CC(O)C(=O)C#CC=O
Rotational constants A, B, C (GHz): 3.7927, 0.70867, 0.62669
Dipole moment mu (Debye): 1.8837
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.0931
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1692.7409
Zero-point vibrational energy (Hartree): 0.108357
Internal energy at 0 K (Hartree): -457.748879
Internal energy at 298.15 K (Hartree): -457.738897
Enthalpy at 298.15 K (Hartree): -457.737953
Free energy at 298.15 K (Hartree): -457.785479
Heat capacity at 298.15 K (cal/mol K): 33.365
Atomization energy at 0 K (kcal/mol): -1551.7494358481
Atomization energy at 298.15 K (kcal/mol): -1558.8176972241
Atomization enthalpy at 298.15 K (kcal/mol): -1567.1146212221
Atomization free energy at 298.15 K (kcal/mol): -1451.6912432711