Molecule SMILES: CCOCC(CO)C=O
Rotational constants A, B, C (GHz): 3.62144, 0.68497, 0.60721
Dipole moment mu (Debye): 3.805
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1863.5708
Zero-point vibrational energy (Hartree): 0.179382
Internal energy at 0 K (Hartree): -461.361529
Internal energy at 298.15 K (Hartree): -461.350689
Enthalpy at 298.15 K (Hartree): -461.349745
Free energy at 298.15 K (Hartree): -461.398759
Heat capacity at 298.15 K (cal/mol K): 37.269
Atomization energy at 0 K (kcal/mol): -1935.1649649561
Atomization energy at 298.15 K (kcal/mol): -1947.026140074
Atomization enthalpy at 298.15 K (kcal/mol): -1958.881040102
Atomization free energy at 298.15 K (kcal/mol): -1795.389217733