Molecule SMILES: C(CC#CCC=O)CO
Rotational constants A, B, C (GHz): 6.89041, 0.39623, 0.39257
Dipole moment mu (Debye): 3.3596
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 2682.0184
Zero-point vibrational energy (Hartree): 0.155549
Internal energy at 0 K (Hartree): -423.003115
Internal energy at 298.15 K (Hartree): -422.992052
Enthalpy at 298.15 K (Hartree): -422.991108
Free energy at 298.15 K (Hartree): -423.043303
Heat capacity at 298.15 K (cal/mol K): 36.533
Atomization energy at 0 K (kcal/mol): -1847.2754269071
Atomization energy at 298.15 K (kcal/mol): -1857.2201895391
Atomization enthalpy at 298.15 K (kcal/mol): -1867.889097557
Atomization free energy at 298.15 K (kcal/mol): -1722.98283675