Molecule SMILES: C1C2NCC3OC2OC13
Rotational constants A, B, C (GHz): 2.78383, 2.1729, 1.92671
Dipole moment mu (Debye): 2.7811
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 816.7283
Zero-point vibrational energy (Hartree): 0.153199
Internal energy at 0 K (Hartree): -439.072431
Internal energy at 298.15 K (Hartree): -439.066726
Enthalpy at 298.15 K (Hartree): -439.065782
Free energy at 298.15 K (Hartree): -439.102115
Heat capacity at 298.15 K (cal/mol K): 25.407
Atomization energy at 0 K (kcal/mol): -1742.167669407
Atomization energy at 298.15 K (kcal/mol): -1754.5854450081
Atomization enthalpy at 298.15 K (kcal/mol): -1764.661357021
Atomization free energy at 298.15 K (kcal/mol): -1617.661098681