Molecule SMILES: OCC1(O)C2OCOC12
Rotational constants A, B, C (GHz): 2.90891, 1.3525, 1.18906
Dipole moment mu (Debye): 1.5744
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1075.6721
Zero-point vibrational energy (Hartree): 0.135366
Internal energy at 0 K (Hartree): -496.055709
Internal energy at 298.15 K (Hartree): -496.047469
Enthalpy at 298.15 K (Hartree): -496.046525
Free energy at 298.15 K (Hartree): -496.088633
Heat capacity at 298.15 K (cal/mol K): 31.181
Atomization energy at 0 K (kcal/mol): -1607.2695496411
Atomization energy at 298.15 K (kcal/mol): -1617.207409674
Atomization enthalpy at 298.15 K (kcal/mol): -1626.690325682
Atomization free energy at 298.15 K (kcal/mol): -1491.277648536