Molecule SMILES: CC(O)(C#C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.05781, 1.44448, 1.22343
Dipole moment mu (Debye): 2.8735
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1106.3615
Zero-point vibrational energy (Hartree): 0.106819
Internal energy at 0 K (Hartree): -420.560938
Internal energy at 298.15 K (Hartree): -420.550859
Enthalpy at 298.15 K (Hartree): -420.549915
Free energy at 298.15 K (Hartree): -420.59601
Heat capacity at 298.15 K (cal/mol K): 36.145
Atomization energy at 0 K (kcal/mol): -1570.4906196421
Atomization energy at 298.15 K (kcal/mol): -1577.4986401541
Atomization enthalpy at 298.15 K (kcal/mol): -1585.795564152
Atomization free energy at 298.15 K (kcal/mol): -1469.7296169851