Molecule SMILES: CC(CCO)C(=O)CO
Rotational constants A, B, C (GHz): 2.76435, 0.7489, 0.66267
Dipole moment mu (Debye): 4.0922
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1739.0822
Zero-point vibrational energy (Hartree): 0.179272
Internal energy at 0 K (Hartree): -461.373437
Internal energy at 298.15 K (Hartree): -461.362339
Enthalpy at 298.15 K (Hartree): -461.361395
Free energy at 298.15 K (Hartree): -461.411031
Heat capacity at 298.15 K (cal/mol K): 38.566
Atomization energy at 0 K (kcal/mol): -1942.6373421281
Atomization energy at 298.15 K (kcal/mol): -1954.3366199241
Atomization enthalpy at 298.15 K (kcal/mol): -1966.1915199521
Atomization free energy at 298.15 K (kcal/mol): -1803.090008181