Molecule SMILES: C(=O)C#CC(=O)C=O
Rotational constants A, B, C (GHz): 4.30166, 0.98016, 0.82313
Dipole moment mu (Debye): 1.8849
Isotropic polarizability alpha (Bohr^3): 61.08
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): -0.1277
HOMO-LUMO gap (Hartree): 0.153
Electronic spatial extent r2 (Bohr^2): 1254.6998
Zero-point vibrational energy (Hartree): 0.056571
Internal energy at 0 K (Hartree): -417.254316
Internal energy at 298.15 K (Hartree): -417.246118
Enthalpy at 298.15 K (Hartree): -417.245174
Free energy at 298.15 K (Hartree): -417.288663
Heat capacity at 298.15 K (cal/mol K): 25.604
Atomization energy at 0 K (kcal/mol): -1145.9399930571
Atomization energy at 298.15 K (kcal/mol): -1149.68433926
Atomization enthalpy at 298.15 K (kcal/mol): -1155.016910742
Atomization free energy at 298.15 K (kcal/mol): -1080.337064652