Molecule SMILES: CC12OC1C1OCC2O1
Rotational constants A, B, C (GHz): 3.14712, 1.72982, 1.62853
Dipole moment mu (Debye): 2.1542
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 898.1328
Zero-point vibrational energy (Hartree): 0.137043
Internal energy at 0 K (Hartree): -458.934009
Internal energy at 298.15 K (Hartree): -458.927205
Enthalpy at 298.15 K (Hartree): -458.926261
Free energy at 298.15 K (Hartree): -458.964882
Heat capacity at 298.15 K (cal/mol K): 27.681
Atomization energy at 0 K (kcal/mol): -1667.5775571041
Atomization energy at 298.15 K (kcal/mol): -1678.4171475701
Atomization enthalpy at 298.15 K (kcal/mol): -1687.9000635781
Atomization free energy at 298.15 K (kcal/mol): -1550.5546587121