Molecule SMILES: COC12COC1COC2
Rotational constants A, B, C (GHz): 2.71309, 1.52481, 1.23186
Dipole moment mu (Debye): 2.2111
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1075.3056
Zero-point vibrational energy (Hartree): 0.159342
Internal energy at 0 K (Hartree): -460.129655
Internal energy at 298.15 K (Hartree): -460.121397
Enthalpy at 298.15 K (Hartree): -460.120453
Free energy at 298.15 K (Hartree): -460.162574
Heat capacity at 298.15 K (cal/mol K): 30.896
Atomization energy at 0 K (kcal/mol): -1790.0045630041
Atomization energy at 298.15 K (kcal/mol): -1801.708860872
Atomization enthalpy at 298.15 K (kcal/mol): -1812.3777688901
Atomization free energy at 298.15 K (kcal/mol): -1660.894586254