Molecule SMILES: OCC(C#C)C(=O)CO
Rotational constants A, B, C (GHz): 2.50475, 1.06458, 0.79016
Dipole moment mu (Debye): 2.7184
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1398.5798
Zero-point vibrational energy (Hartree): 0.132077
Internal energy at 0 K (Hartree): -458.93128
Internal energy at 298.15 K (Hartree): -458.921172
Enthalpy at 298.15 K (Hartree): -458.920228
Free energy at 298.15 K (Hartree): -458.96753
Heat capacity at 298.15 K (cal/mol K): 35.764
Atomization energy at 0 K (kcal/mol): -1665.8650850431
Atomization energy at 298.15 K (kcal/mol): -1674.6313857731
Atomization enthalpy at 298.15 K (kcal/mol): -1684.1143017811
Atomization free energy at 298.15 K (kcal/mol): -1552.2163025441