Molecule SMILES: C(CO)C(=O)C#CC=O
Rotational constants A, B, C (GHz): 4.50927, 0.5485, 0.50138
Dipole moment mu (Debye): 2.824
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0828
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 2059.4779
Zero-point vibrational energy (Hartree): 0.108489
Internal energy at 0 K (Hartree): -457.741193
Internal energy at 298.15 K (Hartree): -457.730961
Enthalpy at 298.15 K (Hartree): -457.730017
Free energy at 298.15 K (Hartree): -457.778589
Heat capacity at 298.15 K (cal/mol K): 33.14
Atomization energy at 0 K (kcal/mol): -1546.9264016741
Atomization energy at 298.15 K (kcal/mol): -1553.8377858
Atomization enthalpy at 298.15 K (kcal/mol): -1562.134709798
Atomization free energy at 298.15 K (kcal/mol): -1447.3677062611