Molecule SMILES: CC(O)CC(C=O)C#C
Rotational constants A, B, C (GHz): 2.36124, 1.07171, 0.78335
Dipole moment mu (Debye): 3.124
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1458.57
Zero-point vibrational energy (Hartree): 0.154691
Internal energy at 0 K (Hartree): -423.000784
Internal energy at 298.15 K (Hartree): -422.990138
Enthalpy at 298.15 K (Hartree): -422.989194
Free energy at 298.15 K (Hartree): -423.036982
Heat capacity at 298.15 K (cal/mol K): 37.84
Atomization energy at 0 K (kcal/mol): -1845.8127034281
Atomization energy at 298.15 K (kcal/mol): -1856.019137313
Atomization enthalpy at 298.15 K (kcal/mol): -1866.688045331
Atomization free energy at 298.15 K (kcal/mol): -1719.0163523611