Molecule SMILES: CC1OCC2OCC12
Rotational constants A, B, C (GHz): 3.37854, 2.14143, 1.59233
Dipole moment mu (Debye): 2.1904
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 850.1206
Zero-point vibrational energy (Hartree): 0.155243
Internal energy at 0 K (Hartree): -384.930064
Internal energy at 298.15 K (Hartree): -384.923013
Enthalpy at 298.15 K (Hartree): -384.922069
Free energy at 298.15 K (Hartree): -384.96124
Heat capacity at 298.15 K (cal/mol K): 27.093
Atomization energy at 0 K (kcal/mol): -1705.2833178961
Atomization energy at 298.15 K (kcal/mol): -1716.856466383
Atomization enthalpy at 298.15 K (kcal/mol): -1726.933005905
Atomization free energy at 298.15 K (kcal/mol): -1584.462735036