Molecule SMILES: OC12CC(C1)OC1CC21
Rotational constants A, B, C (GHz): 2.56523, 1.95387, 1.44165
Dipole moment mu (Debye): 1.3973
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 950.1604
Zero-point vibrational energy (Hartree): 0.160728
Internal energy at 0 K (Hartree): -422.991556
Internal energy at 298.15 K (Hartree): -422.984439
Enthalpy at 298.15 K (Hartree): -422.983495
Free energy at 298.15 K (Hartree): -423.022416
Heat capacity at 298.15 K (cal/mol K): 30.437
Atomization energy at 0 K (kcal/mol): -1840.0220503761
Atomization energy at 298.15 K (kcal/mol): -1852.4429635221
Atomization enthalpy at 298.15 K (kcal/mol): -1863.11187154
Atomization free energy at 298.15 K (kcal/mol): -1709.8760562671