Molecule SMILES: OCC1CCOCC1=O
Rotational constants A, B, C (GHz): 2.90272, 1.26353, 0.93559
Dipole moment mu (Debye): 2.8691
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1238.0887
Zero-point vibrational energy (Hartree): 0.160026
Internal energy at 0 K (Hartree): -460.180656
Internal energy at 298.15 K (Hartree): -460.172181
Enthalpy at 298.15 K (Hartree): -460.171236
Free energy at 298.15 K (Hartree): -460.214032
Heat capacity at 298.15 K (cal/mol K): 31.969
Atomization energy at 0 K (kcal/mol): -1822.0081495131
Atomization energy at 298.15 K (kcal/mol): -1833.576277928
Atomization enthalpy at 298.15 K (kcal/mol): -1844.244558437
Atomization free energy at 298.15 K (kcal/mol): -1693.184944376