Molecule SMILES: OCC12OCC3C1CC23
Rotational constants A, B, C (GHz): 2.75532, 1.72281, 1.28573
Dipole moment mu (Debye): 2.3667
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3357
Electronic spatial extent r2 (Bohr^2): 1017.3524
Zero-point vibrational energy (Hartree): 0.161115
Internal energy at 0 K (Hartree): -422.977664
Internal energy at 298.15 K (Hartree): -422.97036
Enthalpy at 298.15 K (Hartree): -422.969416
Free energy at 298.15 K (Hartree): -423.009303
Heat capacity at 298.15 K (cal/mol K): 29.625
Atomization energy at 0 K (kcal/mol): -1831.3046953481
Atomization energy at 298.15 K (kcal/mol): -1843.608264311
Atomization enthalpy at 298.15 K (kcal/mol): -1854.277172329
Atomization free energy at 298.15 K (kcal/mol): -1701.64753075