Molecule SMILES: CC(=O)C(C)(O)CC#C
Rotational constants A, B, C (GHz): 3.0385, 1.05308, 0.9844
Dipole moment mu (Debye): 2.1215
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1291.0418
Zero-point vibrational energy (Hartree): 0.153918
Internal energy at 0 K (Hartree): -423.018396
Internal energy at 298.15 K (Hartree): -423.00772
Enthalpy at 298.15 K (Hartree): -423.006776
Free energy at 298.15 K (Hartree): -423.054499
Heat capacity at 298.15 K (cal/mol K): 38.835
Atomization energy at 0 K (kcal/mol): -1856.8643919361
Atomization energy at 298.15 K (kcal/mol): -1867.0520005511
Atomization enthalpy at 298.15 K (kcal/mol): -1877.720908569
Atomization free energy at 298.15 K (kcal/mol): -1730.008427514