Molecule SMILES: COC1CC2OCOC12
Rotational constants A, B, C (GHz): 2.90627, 1.51311, 1.23408
Dipole moment mu (Debye): 1.548
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1064.0275
Zero-point vibrational energy (Hartree): 0.160008
Internal energy at 0 K (Hartree): -460.135573
Internal energy at 298.15 K (Hartree): -460.127531
Enthalpy at 298.15 K (Hartree): -460.126587
Free energy at 298.15 K (Hartree): -460.168418
Heat capacity at 298.15 K (cal/mol K): 30.306
Atomization energy at 0 K (kcal/mol): -1793.7181612661
Atomization energy at 298.15 K (kcal/mol): -1805.558001078
Atomization enthalpy at 298.15 K (kcal/mol): -1816.226909096
Atomization free energy at 298.15 K (kcal/mol): -1664.56174885