Molecule SMILES: OCCOC(=O)C1CN1
Rotational constants A, B, C (GHz): 3.8612, 0.82223, 0.7673
Dipole moment mu (Debye): 0.521
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1513.0612
Zero-point vibrational energy (Hartree): 0.147215
Internal energy at 0 K (Hartree): -476.220537
Internal energy at 298.15 K (Hartree): -476.211153
Enthalpy at 298.15 K (Hartree): -476.210209
Free energy at 298.15 K (Hartree): -476.256585
Heat capacity at 298.15 K (cal/mol K): 32.828
Atomization energy at 0 K (kcal/mol): -1698.4296645981
Atomization energy at 298.15 K (kcal/mol): -1708.5382070791
Atomization enthalpy at 298.15 K (kcal/mol): -1718.6141190921
Atomization free energy at 298.15 K (kcal/mol): -1577.660537476