Molecule SMILES: CC(CC=O)(C=O)C#C
Rotational constants A, B, C (GHz): 2.33377, 1.33554, 1.07875
Dipole moment mu (Debye): 4.3293
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1167.2842
Zero-point vibrational energy (Hartree): 0.130386
Internal energy at 0 K (Hartree): -421.808613
Internal energy at 298.15 K (Hartree): -421.798489
Enthalpy at 298.15 K (Hartree): -421.797544
Free energy at 298.15 K (Hartree): -421.843688
Heat capacity at 298.15 K (cal/mol K): 35.695
Atomization energy at 0 K (kcal/mol): -1725.5662913031
Atomization energy at 298.15 K (kcal/mol): -1734.3231793981
Atomization enthalpy at 298.15 K (kcal/mol): -1743.8054678971
Atomization free energy at 298.15 K (kcal/mol): -1611.436209401