Molecule SMILES: C1CC11OCC2COC12
Rotational constants A, B, C (GHz): 3.06301, 1.60952, 1.29465
Dipole moment mu (Debye): 2.1069
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1025.4044
Zero-point vibrational energy (Hartree): 0.160738
Internal energy at 0 K (Hartree): -422.994941
Internal energy at 298.15 K (Hartree): -422.987568
Enthalpy at 298.15 K (Hartree): -422.986623
Free energy at 298.15 K (Hartree): -423.026769
Heat capacity at 298.15 K (cal/mol K): 29.327
Atomization energy at 0 K (kcal/mol): -1842.1461683411
Atomization energy at 298.15 K (kcal/mol): -1854.406439183
Atomization enthalpy at 298.15 K (kcal/mol): -1865.074719692
Atomization free energy at 298.15 K (kcal/mol): -1712.607602944