Molecule SMILES: CC12OCOCC1C2O
Rotational constants A, B, C (GHz): 2.22585, 1.76068, 1.43787
Dipole moment mu (Debye): 2.6178
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1013.6327
Zero-point vibrational energy (Hartree): 0.15936
Internal energy at 0 K (Hartree): -460.144111
Internal energy at 298.15 K (Hartree): -460.135695
Enthalpy at 298.15 K (Hartree): -460.134751
Free energy at 298.15 K (Hartree): -460.176674
Heat capacity at 298.15 K (cal/mol K): 32.455
Atomization energy at 0 K (kcal/mol): -1799.0758331081
Atomization energy at 298.15 K (kcal/mol): -1810.680984554
Atomization enthalpy at 298.15 K (kcal/mol): -1821.349892572
Atomization free energy at 298.15 K (kcal/mol): -1669.742463154