Molecule SMILES: OCC12OC3C1NC23
Rotational constants A, B, C (GHz): 4.17324, 1.86635, 1.609
Dipole moment mu (Debye): 2.2892
Isotropic polarizability alpha (Bohr^3): 60.59
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 810.7427
Zero-point vibrational energy (Hartree): 0.11872
Internal energy at 0 K (Hartree): -399.670727
Internal energy at 298.15 K (Hartree): -399.66405
Enthalpy at 298.15 K (Hartree): -399.663105
Free energy at 298.15 K (Hartree): -399.701705
Heat capacity at 298.15 K (cal/mol K): 25.66
Atomization energy at 0 K (kcal/mol): -1394.2854649331
Atomization energy at 298.15 K (kcal/mol): -1403.427016045
Atomization enthalpy at 298.15 K (kcal/mol): -1411.723940043
Atomization free energy at 298.15 K (kcal/mol): -1293.08897103