Molecule SMILES: CC(C=O)C1OCC1=O
Rotational constants A, B, C (GHz): 2.40414, 1.30216, 0.90097
Dipole moment mu (Debye): 3.2016
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1258.7966
Zero-point vibrational energy (Hartree): 0.132458
Internal energy at 0 K (Hartree): -458.962879
Internal energy at 298.15 K (Hartree): -458.953562
Enthalpy at 298.15 K (Hartree): -458.952618
Free energy at 298.15 K (Hartree): -458.998192
Heat capacity at 298.15 K (cal/mol K): 32.315
Atomization energy at 0 K (kcal/mol): -1685.6937419341
Atomization energy at 298.15 K (kcal/mol): -1694.956402283
Atomization enthalpy at 298.15 K (kcal/mol): -1704.439318291
Atomization free energy at 298.15 K (kcal/mol): -1571.4569835021