Molecule SMILES: CC12OC1C1OCOC21
Rotational constants A, B, C (GHz): 3.40264, 1.58201, 1.38546
Dipole moment mu (Debye): 2.4055
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 967.5348
Zero-point vibrational energy (Hartree): 0.136229
Internal energy at 0 K (Hartree): -458.920162
Internal energy at 298.15 K (Hartree): -458.912832
Enthalpy at 298.15 K (Hartree): -458.911888
Free energy at 298.15 K (Hartree): -458.951804
Heat capacity at 298.15 K (cal/mol K): 28.402
Atomization energy at 0 K (kcal/mol): -1658.8884399811
Atomization energy at 298.15 K (kcal/mol): -1669.397960713
Atomization enthalpy at 298.15 K (kcal/mol): -1678.880876721
Atomization free energy at 298.15 K (kcal/mol): -1542.34809601