Molecule SMILES: CC(O)C(C=O)C(C)O
Rotational constants A, B, C (GHz): 1.84201, 1.31391, 0.93567
Dipole moment mu (Debye): 0.7724
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1349.5646
Zero-point vibrational energy (Hartree): 0.177935
Internal energy at 0 K (Hartree): -461.368281
Internal energy at 298.15 K (Hartree): -461.35701
Enthalpy at 298.15 K (Hartree): -461.356066
Free energy at 298.15 K (Hartree): -461.405961
Heat capacity at 298.15 K (cal/mol K): 39.898
Atomization energy at 0 K (kcal/mol): -1939.4019057241
Atomization energy at 298.15 K (kcal/mol): -1950.9926244631
Atomization enthalpy at 298.15 K (kcal/mol): -1962.8475244911
Atomization free energy at 298.15 K (kcal/mol): -1799.908537551