Molecule SMILES: OC12COC1C1COC21
Rotational constants A, B, C (GHz): 2.75238, 1.78466, 1.51528
Dipole moment mu (Debye): 1.5893
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 920.2213
Zero-point vibrational energy (Hartree): 0.136158
Internal energy at 0 K (Hartree): -458.886714
Internal energy at 298.15 K (Hartree): -458.879441
Enthalpy at 298.15 K (Hartree): -458.878497
Free energy at 298.15 K (Hartree): -458.918205
Heat capacity at 298.15 K (cal/mol K): 28.696
Atomization energy at 0 K (kcal/mol): -1637.8995189491
Atomization energy at 298.15 K (kcal/mol): -1648.444807694
Atomization enthalpy at 298.15 K (kcal/mol): -1657.927723702
Atomization free energy at 298.15 K (kcal/mol): -1521.264421119