Molecule SMILES: CCC(C=O)C#CC=O
Rotational constants A, B, C (GHz): 3.18691, 0.67602, 0.57944
Dipole moment mu (Debye): 2.837
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1849.8617
Zero-point vibrational energy (Hartree): 0.131749
Internal energy at 0 K (Hartree): -421.814041
Internal energy at 298.15 K (Hartree): -421.8035
Enthalpy at 298.15 K (Hartree): -421.802556
Free energy at 298.15 K (Hartree): -421.852091
Heat capacity at 298.15 K (cal/mol K): 34.51
Atomization energy at 0 K (kcal/mol): -1728.972410155
Atomization energy at 298.15 K (kcal/mol): -1737.467626997
Atomization enthalpy at 298.15 K (kcal/mol): -1746.950543005
Atomization free energy at 298.15 K (kcal/mol): -1616.709167528