Molecule SMILES: OC1C2CC11CCOC21
Rotational constants A, B, C (GHz): 2.90343, 1.57582, 1.43861
Dipole moment mu (Debye): 0.4606
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 992.2294
Zero-point vibrational energy (Hartree): 0.161087
Internal energy at 0 K (Hartree): -422.950506
Internal energy at 298.15 K (Hartree): -422.943113
Enthalpy at 298.15 K (Hartree): -422.942169
Free energy at 298.15 K (Hartree): -422.982155
Heat capacity at 298.15 K (cal/mol K): 29.871
Atomization energy at 0 K (kcal/mol): -1814.2628059261
Atomization energy at 298.15 K (kcal/mol): -1826.5105265881
Atomization enthalpy at 298.15 K (kcal/mol): -1837.179434606
Atomization free energy at 298.15 K (kcal/mol): -1684.611916418