Molecule SMILES: OCC12NC3C1OC23
Rotational constants A, B, C (GHz): 4.06191, 1.86584, 1.59094
Dipole moment mu (Debye): 1.4437
Isotropic polarizability alpha (Bohr^3): 60.7
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 815.8114
Zero-point vibrational energy (Hartree): 0.118424
Internal energy at 0 K (Hartree): -399.667496
Internal energy at 298.15 K (Hartree): -399.660655
Enthalpy at 298.15 K (Hartree): -399.659711
Free energy at 298.15 K (Hartree): -399.698666
Heat capacity at 298.15 K (cal/mol K): 25.879
Atomization energy at 0 K (kcal/mol): -1392.2579833541
Atomization energy at 298.15 K (kcal/mol): -1401.29662299
Atomization enthalpy at 298.15 K (kcal/mol): -1409.594174497
Atomization free energy at 298.15 K (kcal/mol): -1291.181971179