Molecule SMILES: CC1OCC11OC2CC12
Rotational constants A, B, C (GHz): 3.07613, 1.43087, 1.24215
Dipole moment mu (Debye): 2.413
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1075.9853
Zero-point vibrational energy (Hartree): 0.158292
Internal energy at 0 K (Hartree): -422.96437
Internal energy at 298.15 K (Hartree): -422.956233
Enthalpy at 298.15 K (Hartree): -422.955289
Free energy at 298.15 K (Hartree): -422.997346
Heat capacity at 298.15 K (cal/mol K): 31.228
Atomization energy at 0 K (kcal/mol): -1822.962590702
Atomization energy at 298.15 K (kcal/mol): -1834.743444668
Atomization enthalpy at 298.15 K (kcal/mol): -1845.412352686
Atomization free energy at 298.15 K (kcal/mol): -1694.1444056371