Molecule SMILES: OCC1C2OCOC1C2
Rotational constants A, B, C (GHz): 2.65785, 1.54716, 1.45832
Dipole moment mu (Debye): 2.4868
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1000.6647
Zero-point vibrational energy (Hartree): 0.161638
Internal energy at 0 K (Hartree): -460.127251
Internal energy at 298.15 K (Hartree): -460.119695
Enthalpy at 298.15 K (Hartree): -460.118751
Free energy at 298.15 K (Hartree): -460.159341
Heat capacity at 298.15 K (cal/mol K): 30.031
Atomization energy at 0 K (kcal/mol): -1788.4960313681
Atomization energy at 298.15 K (kcal/mol): -1800.640840554
Atomization enthalpy at 298.15 K (kcal/mol): -1811.309748572
Atomization free energy at 298.15 K (kcal/mol): -1658.865849657