Molecule SMILES: OCC(CO)C(O)C#C
Rotational constants A, B, C (GHz): 2.41221, 1.04564, 0.85683
Dipole moment mu (Debye): 1.8939
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1382.7253
Zero-point vibrational energy (Hartree): 0.156206
Internal energy at 0 K (Hartree): -460.106916
Internal energy at 298.15 K (Hartree): -460.096318
Enthalpy at 298.15 K (Hartree): -460.095374
Free energy at 298.15 K (Hartree): -460.142623
Heat capacity at 298.15 K (cal/mol K): 38.233
Atomization energy at 0 K (kcal/mol): -1775.7356358531
Atomization energy at 298.15 K (kcal/mol): -1785.971562661
Atomization enthalpy at 298.15 K (kcal/mol): -1796.640470679
Atomization free energy at 298.15 K (kcal/mol): -1648.375154195