Molecule SMILES: N=C1OC2C3NC2C3O1
Rotational constants A, B, C (GHz): 4.66325, 1.47919, 1.28856
Dipole moment mu (Debye): 3.263
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 943.9467
Zero-point vibrational energy (Hartree): 0.115457
Internal energy at 0 K (Hartree): -453.885948
Internal energy at 298.15 K (Hartree): -453.87978
Enthalpy at 298.15 K (Hartree): -453.878836
Free energy at 298.15 K (Hartree): -453.916645
Heat capacity at 298.15 K (cal/mol K): 24.974
Atomization energy at 0 K (kcal/mol): -1476.88635713
Atomization energy at 298.15 K (kcal/mol): -1486.347310323
Atomization enthalpy at 298.15 K (kcal/mol): -1494.644234321
Atomization free energy at 298.15 K (kcal/mol): -1372.76378876