Molecule SMILES: COC(C)(CO)CC=O
Rotational constants A, B, C (GHz): 2.15186, 1.11027, 0.95903
Dipole moment mu (Debye): 3.4263
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1352.9588
Zero-point vibrational energy (Hartree): 0.1783
Internal energy at 0 K (Hartree): -461.35821
Internal energy at 298.15 K (Hartree): -461.347302
Enthalpy at 298.15 K (Hartree): -461.346357
Free energy at 298.15 K (Hartree): -461.394675
Heat capacity at 298.15 K (cal/mol K): 38.771
Atomization energy at 0 K (kcal/mol): -1933.0822625851
Atomization energy at 298.15 K (kcal/mol): -1944.9007670911
Atomization enthalpy at 298.15 K (kcal/mol): -1956.7550396101
Atomization free energy at 298.15 K (kcal/mol): -1792.8264709771