Molecule SMILES: CC(C=O)C1COC1=O
Rotational constants A, B, C (GHz): 2.81877, 1.17335, 0.86589
Dipole moment mu (Debye): 3.8331
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1281.3182
Zero-point vibrational energy (Hartree): 0.134067
Internal energy at 0 K (Hartree): -458.997347
Internal energy at 298.15 K (Hartree): -458.988301
Enthalpy at 298.15 K (Hartree): -458.987357
Free energy at 298.15 K (Hartree): -459.032065
Heat capacity at 298.15 K (cal/mol K): 31.542
Atomization energy at 0 K (kcal/mol): -1707.3227221461
Atomization energy at 298.15 K (kcal/mol): -1716.7554374341
Atomization enthalpy at 298.15 K (kcal/mol): -1726.238353442
Atomization free energy at 298.15 K (kcal/mol): -1592.7125958591