Molecule SMILES: COCC(C)OCC=O
Rotational constants A, B, C (GHz): 4.78584, 0.56883, 0.52533
Dipole moment mu (Debye): 2.8938
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 2074.4684
Zero-point vibrational energy (Hartree): 0.177527
Internal energy at 0 K (Hartree): -461.348192
Internal energy at 298.15 K (Hartree): -461.33683
Enthalpy at 298.15 K (Hartree): -461.335886
Free energy at 298.15 K (Hartree): -461.386698
Heat capacity at 298.15 K (cal/mol K): 37.82
Atomization energy at 0 K (kcal/mol): -1926.7958774231
Atomization energy at 298.15 K (kcal/mol): -1938.329492843
Atomization enthalpy at 298.15 K (kcal/mol): -1950.184392871
Atomization free energy at 298.15 K (kcal/mol): -1787.8208316841