Molecule SMILES: OC(CC(=O)C#C)C=O
Rotational constants A, B, C (GHz): 3.78048, 0.82841, 0.74413
Dipole moment mu (Debye): 3.089
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0735
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1465.9533
Zero-point vibrational energy (Hartree): 0.108149
Internal energy at 0 K (Hartree): -457.744458
Internal energy at 298.15 K (Hartree): -457.73494
Enthalpy at 298.15 K (Hartree): -457.733996
Free energy at 298.15 K (Hartree): -457.77991
Heat capacity at 298.15 K (cal/mol K): 33.148
Atomization energy at 0 K (kcal/mol): -1548.9752185591
Atomization energy at 298.15 K (kcal/mol): -1556.334644111
Atomization enthalpy at 298.15 K (kcal/mol): -1564.631568109
Atomization free energy at 298.15 K (kcal/mol): -1448.19664565