Molecule SMILES: OCC12OC1CN1CC21
Rotational constants A, B, C (GHz): 3.55485, 1.33999, 1.18725
Dipole moment mu (Debye): 2.0706
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1076.2585
Zero-point vibrational energy (Hartree): 0.14786
Internal energy at 0 K (Hartree): -439.032112
Internal energy at 298.15 K (Hartree): -439.024111
Enthalpy at 298.15 K (Hartree): -439.023166
Free energy at 298.15 K (Hartree): -439.064778
Heat capacity at 298.15 K (cal/mol K): 30.516
Atomization energy at 0 K (kcal/mol): -1716.8671340361
Atomization energy at 298.15 K (kcal/mol): -1727.844148973
Atomization enthalpy at 298.15 K (kcal/mol): -1737.919433477
Atomization free energy at 298.15 K (kcal/mol): -1594.231795148