Molecule SMILES: CC(CCO)COC=O
Rotational constants A, B, C (GHz): 5.82422, 0.53614, 0.51046
Dipole moment mu (Debye): 3.9226
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 2092.3928
Zero-point vibrational energy (Hartree): 0.179583
Internal energy at 0 K (Hartree): -461.381678
Internal energy at 298.15 K (Hartree): -461.370616
Enthalpy at 298.15 K (Hartree): -461.369672
Free energy at 298.15 K (Hartree): -461.419634
Heat capacity at 298.15 K (cal/mol K): 37.622
Atomization energy at 0 K (kcal/mol): -1947.8086437971
Atomization energy at 298.15 K (kcal/mol): -1959.530511917
Atomization enthalpy at 298.15 K (kcal/mol): -1971.385411945
Atomization free energy at 298.15 K (kcal/mol): -1808.488468108