Molecule SMILES: CC12OC3CC1C2OC3
Rotational constants A, B, C (GHz): 2.78819, 1.77264, 1.641
Dipole moment mu (Debye): 1.2138
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 937.9489
Zero-point vibrational energy (Hartree): 0.161425
Internal energy at 0 K (Hartree): -423.022147
Internal energy at 298.15 K (Hartree): -423.014963
Enthalpy at 298.15 K (Hartree): -423.014019
Free energy at 298.15 K (Hartree): -423.053359
Heat capacity at 298.15 K (cal/mol K): 29.264
Atomization energy at 0 K (kcal/mol): -1859.2181781951
Atomization energy at 298.15 K (kcal/mol): -1871.5970482381
Atomization enthalpy at 298.15 K (kcal/mol): -1882.265956256
Atomization free energy at 298.15 K (kcal/mol): -1729.2930672541