Molecule SMILES: C1COC(=O)OCCO1
Rotational constants A, B, C (GHz): 2.25538, 1.90733, 1.30092
Dipole moment mu (Debye): 4.7065
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 995.0529
Zero-point vibrational energy (Hartree): 0.137375
Internal energy at 0 K (Hartree): -496.123244
Internal energy at 298.15 K (Hartree): -496.115641
Enthalpy at 298.15 K (Hartree): -496.114697
Free energy at 298.15 K (Hartree): -496.155411
Heat capacity at 298.15 K (cal/mol K): 28.936
Atomization energy at 0 K (kcal/mol): -1649.6483699561
Atomization energy at 298.15 K (kcal/mol): -1659.985953222
Atomization enthalpy at 298.15 K (kcal/mol): -1669.46886923
Atomization free energy at 298.15 K (kcal/mol): -1533.181444538