Molecule SMILES: C1C2NCC3OCC12O3
Rotational constants A, B, C (GHz): 2.54287, 2.23963, 1.57312
Dipole moment mu (Debye): 1.1629
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 885.8137
Zero-point vibrational energy (Hartree): 0.151181
Internal energy at 0 K (Hartree): -439.047256
Internal energy at 298.15 K (Hartree): -439.040685
Enthalpy at 298.15 K (Hartree): -439.03974
Free energy at 298.15 K (Hartree): -439.07781
Heat capacity at 298.15 K (cal/mol K): 27.667
Atomization energy at 0 K (kcal/mol): -1726.370130332
Atomization energy at 298.15 K (kcal/mol): -1738.244483139
Atomization enthalpy at 298.15 K (kcal/mol): -1748.319767643
Atomization free energy at 298.15 K (kcal/mol): -1602.409492436