Molecule SMILES: O=C1OC23CCC2NC13
Rotational constants A, B, C (GHz): 3.87393, 1.47055, 1.21897
Dipole moment mu (Debye): 5.111
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 999.3204
Zero-point vibrational energy (Hartree): 0.125742
Internal energy at 0 K (Hartree): -437.855678
Internal energy at 298.15 K (Hartree): -437.848829
Enthalpy at 298.15 K (Hartree): -437.847885
Free energy at 298.15 K (Hartree): -437.886891
Heat capacity at 298.15 K (cal/mol K): 27.215
Atomization energy at 0 K (kcal/mol): -1606.4958310441
Atomization energy at 298.15 K (kcal/mol): -1616.418630861
Atomization enthalpy at 298.15 K (kcal/mol): -1625.308550864
Atomization free energy at 298.15 K (kcal/mol): -1496.319683351