Molecule SMILES: OC(C=O)C#CC=O
Rotational constants A, B, C (GHz): 5.38949, 0.85069, 0.76977
Dipole moment mu (Debye): 1.4509
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1360.2858
Zero-point vibrational energy (Hartree): 0.080229
Internal energy at 0 K (Hartree): -418.447888
Internal energy at 298.15 K (Hartree): -418.439427
Enthalpy at 298.15 K (Hartree): -418.438483
Free energy at 298.15 K (Hartree): -418.482299
Heat capacity at 298.15 K (cal/mol K): 27.653
Atomization energy at 0 K (kcal/mol): -1267.065545291
Atomization energy at 298.15 K (kcal/mol): -1272.421962115
Atomization enthalpy at 298.15 K (kcal/mol): -1278.940525607
Atomization free energy at 298.15 K (kcal/mol): -1188.13181569