Molecule SMILES: C(CO)C#CC(=O)C=O
Rotational constants A, B, C (GHz): 3.58077, 0.63331, 0.54176
Dipole moment mu (Debye): 2.6266
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.1041
HOMO-LUMO gap (Hartree): 0.1553
Electronic spatial extent r2 (Bohr^2): 1905.7295
Zero-point vibrational energy (Hartree): 0.10876
Internal energy at 0 K (Hartree): -457.740878
Internal energy at 298.15 K (Hartree): -457.730732
Enthalpy at 298.15 K (Hartree): -457.729788
Free energy at 298.15 K (Hartree): -457.778782
Heat capacity at 298.15 K (cal/mol K): 33.031
Atomization energy at 0 K (kcal/mol): -1546.7287363391
Atomization energy at 298.15 K (kcal/mol): -1553.694086239
Atomization enthalpy at 298.15 K (kcal/mol): -1561.991010237
Atomization free energy at 298.15 K (kcal/mol): -1447.4888154981