Molecule SMILES: OCC(C=O)C#CC#C
Rotational constants A, B, C (GHz): 3.29337, 0.7139, 0.60414
Dipole moment mu (Debye): 2.4682
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1735.756
Zero-point vibrational energy (Hartree): 0.108546
Internal energy at 0 K (Hartree): -420.569232
Internal energy at 298.15 K (Hartree): -420.559254
Enthalpy at 298.15 K (Hartree): -420.558309
Free energy at 298.15 K (Hartree): -420.60525
Heat capacity at 298.15 K (cal/mol K): 34.364
Atomization energy at 0 K (kcal/mol): -1575.6951792881
Atomization energy at 298.15 K (kcal/mol): -1582.766578209
Atomization enthalpy at 298.15 K (kcal/mol): -1591.062874698
Atomization free energy at 298.15 K (kcal/mol): -1475.527800145