Molecule SMILES: OCC1OCC2C(O)C12
Rotational constants A, B, C (GHz): 2.81359, 1.31366, 1.17994
Dipole moment mu (Debye): 2.5957
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1119.2301
Zero-point vibrational energy (Hartree): 0.160553
Internal energy at 0 K (Hartree): -460.141101
Internal energy at 298.15 K (Hartree): -460.132936
Enthalpy at 298.15 K (Hartree): -460.131992
Free energy at 298.15 K (Hartree): -460.173756
Heat capacity at 298.15 K (cal/mol K): 31.901
Atomization energy at 0 K (kcal/mol): -1797.1870310181
Atomization energy at 298.15 K (kcal/mol): -1808.949687223
Atomization enthalpy at 298.15 K (kcal/mol): -1819.6185952411
Atomization free energy at 298.15 K (kcal/mol): -1667.9113918921