Molecule SMILES: CC12COC1C21COC1
Rotational constants A, B, C (GHz): 2.75113, 1.46892, 1.16541
Dipole moment mu (Debye): 2.4538
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1105.6952
Zero-point vibrational energy (Hartree): 0.15854
Internal energy at 0 K (Hartree): -422.9519
Internal energy at 298.15 K (Hartree): -422.943549
Enthalpy at 298.15 K (Hartree): -422.942605
Free energy at 298.15 K (Hartree): -422.984923
Heat capacity at 298.15 K (cal/mol K): 31.254
Atomization energy at 0 K (kcal/mol): -1815.1375534721
Atomization energy at 298.15 K (kcal/mol): -1826.7841205121
Atomization enthalpy at 298.15 K (kcal/mol): -1837.45302853
Atomization free energy at 298.15 K (kcal/mol): -1686.34886133