Molecule SMILES: C#CC(C=O)(C=O)C#C
Rotational constants A, B, C (GHz): 1.65332, 1.54534, 1.34806
Dipole moment mu (Debye): 3.2016
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1076.4859
Zero-point vibrational energy (Hartree): 0.082873
Internal energy at 0 K (Hartree): -419.352828
Internal energy at 298.15 K (Hartree): -419.343128
Enthalpy at 298.15 K (Hartree): -419.342183
Free energy at 298.15 K (Hartree): -419.387987
Heat capacity at 298.15 K (cal/mol K): 33.278
Atomization energy at 0 K (kcal/mol): -1440.242341566
Atomization energy at 298.15 K (kcal/mol): -1445.711082501
Atomization enthalpy at 298.15 K (kcal/mol): -1452.82138698
Atomization free energy at 298.15 K (kcal/mol): -1352.906893964