Molecule SMILES: CC(O)(C=O)C#CC#C
Rotational constants A, B, C (GHz): 3.07196, 0.81111, 0.74567
Dipole moment mu (Debye): 2.7921
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1528.9295
Zero-point vibrational energy (Hartree): 0.107123
Internal energy at 0 K (Hartree): -420.573632
Internal energy at 298.15 K (Hartree): -420.563447
Enthalpy at 298.15 K (Hartree): -420.562503
Free energy at 298.15 K (Hartree): -420.60916
Heat capacity at 298.15 K (cal/mol K): 35.748
Atomization energy at 0 K (kcal/mol): -1578.456218888
Atomization energy at 298.15 K (kcal/mol): -1585.397723446
Atomization enthalpy at 298.15 K (kcal/mol): -1593.694647444
Atomization free energy at 298.15 K (kcal/mol): -1477.981360335