Molecule SMILES: C#CC(CO)(C=O)C=O
Rotational constants A, B, C (GHz): 1.73197, 1.49132, 1.221
Dipole moment mu (Debye): 4.1677
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1122.9989
Zero-point vibrational energy (Hartree): 0.106836
Internal energy at 0 K (Hartree): -457.720953
Internal energy at 298.15 K (Hartree): -457.710663
Enthalpy at 298.15 K (Hartree): -457.709719
Free energy at 298.15 K (Hartree): -457.757283
Heat capacity at 298.15 K (cal/mol K): 34.667
Atomization energy at 0 K (kcal/mol): -1534.2256195141
Atomization energy at 298.15 K (kcal/mol): -1541.1006081181
Atomization enthalpy at 298.15 K (kcal/mol): -1549.3975321161
Atomization free energy at 298.15 K (kcal/mol): -1433.997999507