Molecule SMILES: OC1C2COCCOC12
Rotational constants A, B, C (GHz): 2.63767, 1.54596, 1.24954
Dipole moment mu (Debye): 1.5842
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1056.503
Zero-point vibrational energy (Hartree): 0.160917
Internal energy at 0 K (Hartree): -460.128419
Internal energy at 298.15 K (Hartree): -460.120663
Enthalpy at 298.15 K (Hartree): -460.119718
Free energy at 298.15 K (Hartree): -460.16045
Heat capacity at 298.15 K (cal/mol K): 30.874
Atomization energy at 0 K (kcal/mol): -1789.2289618801
Atomization energy at 298.15 K (kcal/mol): -1801.248269266
Atomization enthalpy at 298.15 K (kcal/mol): -1811.916549775
Atomization free energy at 298.15 K (kcal/mol): -1659.561757138