Molecule SMILES: CCOCC(=O)C
Rotational constants A, B, C (GHz): 7.6951, 1.16141, 1.0356
Dipole moment mu (Debye): 3.4626
Isotropic polarizability alpha (Bohr^3): 62.56
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1145.1515
Zero-point vibrational energy (Hartree): 0.144657
Internal energy at 0 K (Hartree): -346.865957
Internal energy at 298.15 K (Hartree): -346.856961
Enthalpy at 298.15 K (Hartree): -346.856017
Free energy at 298.15 K (Hartree): -346.900596
Heat capacity at 298.15 K (cal/mol K): 29.766
Atomization energy at 0 K (kcal/mol): -1568.903649381
Atomization energy at 298.15 K (kcal/mol): -1578.36711261
Atomization enthalpy at 298.15 K (kcal/mol): -1587.851283636
Atomization free energy at 298.15 K (kcal/mol): -1459.383248593