Molecule SMILES: OCC12OCC3C1NC23
Rotational constants A, B, C (GHz): 2.77157, 1.73362, 1.28519
Dipole moment mu (Debye): 3.3489
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 999.54
Zero-point vibrational energy (Hartree): 0.149547
Internal energy at 0 K (Hartree): -439.009268
Internal energy at 298.15 K (Hartree): -439.002018
Enthalpy at 298.15 K (Hartree): -439.001074
Free energy at 298.15 K (Hartree): -439.040923
Heat capacity at 298.15 K (cal/mol K): 29.02
Atomization energy at 0 K (kcal/mol): -1702.5323184401
Atomization energy at 298.15 K (kcal/mol): -1713.980592636
Atomization enthalpy at 298.15 K (kcal/mol): -1724.056504649
Atomization free energy at 298.15 K (kcal/mol): -1579.2625679531