Molecule SMILES: CC(CCO)OCC=O
Rotational constants A, B, C (GHz): 2.41057, 0.72137, 0.57492
Dipole moment mu (Debye): 2.0058
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1891.9414
Zero-point vibrational energy (Hartree): 0.177782
Internal energy at 0 K (Hartree): -461.356333
Internal energy at 298.15 K (Hartree): -461.34494
Enthalpy at 298.15 K (Hartree): -461.343996
Free energy at 298.15 K (Hartree): -461.395015
Heat capacity at 298.15 K (cal/mol K): 38.369
Atomization energy at 0 K (kcal/mol): -1931.9044281921
Atomization energy at 298.15 K (kcal/mol): -1943.4185908331
Atomization enthalpy at 298.15 K (kcal/mol): -1955.2734908611
Atomization free energy at 298.15 K (kcal/mol): -1793.039824037