Molecule SMILES: OCC(C#C)C#CC=O
Rotational constants A, B, C (GHz): 3.13419, 0.71649, 0.60957
Dipole moment mu (Debye): 2.3909
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1732.9149
Zero-point vibrational energy (Hartree): 0.108816
Internal energy at 0 K (Hartree): -420.555385
Internal energy at 298.15 K (Hartree): -420.545321
Enthalpy at 298.15 K (Hartree): -420.544376
Free energy at 298.15 K (Hartree): -420.592639
Heat capacity at 298.15 K (cal/mol K): 33.938
Atomization energy at 0 K (kcal/mol): -1567.0060621651
Atomization energy at 298.15 K (kcal/mol): -1574.0234953121
Atomization enthalpy at 298.15 K (kcal/mol): -1582.319791801
Atomization free energy at 298.15 K (kcal/mol): -1467.614284146