Molecule SMILES: CC(=O)C(O)C#CCO
Rotational constants A, B, C (GHz): 3.11229, 0.72159, 0.63412
Dipole moment mu (Debye): 1.6615
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1739.9431
Zero-point vibrational energy (Hartree): 0.131843
Internal energy at 0 K (Hartree): -458.939244
Internal energy at 298.15 K (Hartree): -458.928544
Enthalpy at 298.15 K (Hartree): -458.9276
Free energy at 298.15 K (Hartree): -458.9778
Heat capacity at 298.15 K (cal/mol K): 35.964
Atomization energy at 0 K (kcal/mol): -1670.8625667191
Atomization energy at 298.15 K (kcal/mol): -1679.257382121
Atomization enthalpy at 298.15 K (kcal/mol): -1688.740298129
Atomization free energy at 298.15 K (kcal/mol): -1558.660819974