Molecule SMILES: C1OCC23OC12C1NC31
Rotational constants A, B, C (GHz): 3.32474, 1.70112, 1.69652
Dipole moment mu (Debye): 3.0261
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 864.2342
Zero-point vibrational energy (Hartree): 0.126144
Internal energy at 0 K (Hartree): -437.787752
Internal energy at 298.15 K (Hartree): -437.781335
Enthalpy at 298.15 K (Hartree): -437.780391
Free energy at 298.15 K (Hartree): -437.818317
Heat capacity at 298.15 K (cal/mol K): 26.111
Atomization energy at 0 K (kcal/mol): -1563.8716547101
Atomization energy at 298.15 K (kcal/mol): -1574.0655384151
Atomization enthalpy at 298.15 K (kcal/mol): -1582.955458418
Atomization free energy at 298.15 K (kcal/mol): -1453.288881185