Molecule SMILES: CC1OC2C3NC2C3O1
Rotational constants A, B, C (GHz): 4.33389, 1.41131, 1.24715
Dipole moment mu (Debye): 1.2251
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1027.0895
Zero-point vibrational energy (Hartree): 0.149568
Internal energy at 0 K (Hartree): -439.019235
Internal energy at 298.15 K (Hartree): -439.012314
Enthalpy at 298.15 K (Hartree): -439.01137
Free energy at 298.15 K (Hartree): -439.050332
Heat capacity at 298.15 K (cal/mol K): 28.212
Atomization energy at 0 K (kcal/mol): -1708.786700643
Atomization energy at 298.15 K (kcal/mol): -1720.4414253001
Atomization enthalpy at 298.15 K (kcal/mol): -1730.517337313
Atomization free energy at 298.15 K (kcal/mol): -1585.1668001341