Molecule SMILES: C(CO)N(C=N)C(=O)N
Rotational constants A, B, C (GHz): 2.16072, 1.37273, 0.94635
Dipole moment mu (Debye): 2.5238
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1249.8286
Zero-point vibrational energy (Hartree): 0.147742
Internal energy at 0 K (Hartree): -472.445781
Internal energy at 298.15 K (Hartree): -472.436027
Enthalpy at 298.15 K (Hartree): -472.435082
Free energy at 298.15 K (Hartree): -472.481047
Heat capacity at 298.15 K (cal/mol K): 34.917
Atomization energy at 0 K (kcal/mol): -1678.897191955
Atomization energy at 298.15 K (kcal/mol): -1688.772928597
Atomization enthalpy at 298.15 K (kcal/mol): -1698.848213101
Atomization free energy at 298.15 K (kcal/mol): -1557.277162629