Molecule SMILES: C1CCOC(=O)OCC1
Rotational constants A, B, C (GHz): 2.12869, 1.82637, 1.23598
Dipole moment mu (Debye): 4.2892
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1064.7032
Zero-point vibrational energy (Hartree): 0.161499
Internal energy at 0 K (Hartree): -460.206251
Internal energy at 298.15 K (Hartree): -460.198304
Enthalpy at 298.15 K (Hartree): -460.197359
Free energy at 298.15 K (Hartree): -460.23878
Heat capacity at 298.15 K (cal/mol K): 30.572
Atomization energy at 0 K (kcal/mol): -1838.0692423681
Atomization energy at 298.15 K (kcal/mol): -1849.9686955351
Atomization enthalpy at 298.15 K (kcal/mol): -1860.636976044
Atomization free energy at 298.15 K (kcal/mol): -1708.7145371081