Molecule SMILES: OC(C=O)C(C=O)C#C
Rotational constants A, B, C (GHz): 2.75935, 1.22853, 0.98002
Dipole moment mu (Debye): 3.2899
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1181.2515
Zero-point vibrational energy (Hartree): 0.10755
Internal energy at 0 K (Hartree): -457.734669
Internal energy at 298.15 K (Hartree): -457.725126
Enthalpy at 298.15 K (Hartree): -457.724182
Free energy at 298.15 K (Hartree): -457.769601
Heat capacity at 298.15 K (cal/mol K): 33.268
Atomization energy at 0 K (kcal/mol): -1542.8325329581
Atomization energy at 298.15 K (kcal/mol): -1550.176270785
Atomization enthalpy at 298.15 K (kcal/mol): -1558.473194783
Atomization free energy at 298.15 K (kcal/mol): -1441.727655369