Molecule SMILES: COCC#CC(O)C=O
Rotational constants A, B, C (GHz): 3.97723, 0.57858, 0.53323
Dipole moment mu (Debye): 3.0618
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 2046.2772
Zero-point vibrational energy (Hartree): 0.131805
Internal energy at 0 K (Hartree): -458.914753
Internal energy at 298.15 K (Hartree): -458.904345
Enthalpy at 298.15 K (Hartree): -458.9034
Free energy at 298.15 K (Hartree): -458.952479
Heat capacity at 298.15 K (cal/mol K): 34.715
Atomization energy at 0 K (kcal/mol): -1655.4942438001
Atomization energy at 298.15 K (kcal/mol): -1664.07229183
Atomization enthalpy at 298.15 K (kcal/mol): -1673.554580329
Atomization free energy at 298.15 K (kcal/mol): -1542.771664585