Molecule SMILES: CC1OCOC2COC12
Rotational constants A, B, C (GHz): 2.34195, 1.92372, 1.21593
Dipole moment mu (Debye): 2.1603
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1045.7139
Zero-point vibrational energy (Hartree): 0.160412
Internal energy at 0 K (Hartree): -460.143091
Internal energy at 298.15 K (Hartree): -460.135264
Enthalpy at 298.15 K (Hartree): -460.13432
Free energy at 298.15 K (Hartree): -460.175495
Heat capacity at 298.15 K (cal/mol K): 30.018
Atomization energy at 0 K (kcal/mol): -1798.4357739281
Atomization energy at 298.15 K (kcal/mol): -1810.410528175
Atomization enthalpy at 298.15 K (kcal/mol): -1821.079436193
Atomization free energy at 298.15 K (kcal/mol): -1669.002630043