Molecule SMILES: OCC#CC(O)CO
Rotational constants A, B, C (GHz): 4.89884, 0.76685, 0.70994
Dipole moment mu (Debye): 1.3544
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1547.1564
Zero-point vibrational energy (Hartree): 0.128307
Internal energy at 0 K (Hartree): -420.826639
Internal energy at 298.15 K (Hartree): -420.817104
Enthalpy at 298.15 K (Hartree): -420.81616
Free energy at 298.15 K (Hartree): -420.862283
Heat capacity at 298.15 K (cal/mol K): 32.713
Atomization energy at 0 K (kcal/mol): -1504.0499667221
Atomization energy at 298.15 K (kcal/mol): -1512.286649856
Atomization enthalpy at 298.15 K (kcal/mol): -1521.1771973681
Atomization free energy at 298.15 K (kcal/mol): -1399.148032174