Molecule SMILES: OC12CC1OCOC2
Rotational constants A, B, C (GHz): 3.45961, 2.09572, 1.64618
Dipole moment mu (Debye): 1.755
Isotropic polarizability alpha (Bohr^3): 60.02
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 805.8738
Zero-point vibrational energy (Hartree): 0.131181
Internal energy at 0 K (Hartree): -420.848761
Internal energy at 298.15 K (Hartree): -420.841839
Enthalpy at 298.15 K (Hartree): -420.840895
Free energy at 298.15 K (Hartree): -420.879532
Heat capacity at 298.15 K (cal/mol K): 27.09
Atomization energy at 0 K (kcal/mol): -1517.9317208201
Atomization energy at 298.15 K (kcal/mol): -1527.808084971
Atomization enthalpy at 298.15 K (kcal/mol): -1536.698632483
Atomization free energy at 298.15 K (kcal/mol): -1409.971934915