Molecule SMILES: C(CO)NC(=N)C(=O)N
Rotational constants A, B, C (GHz): 3.29787, 0.86295, 0.69924
Dipole moment mu (Debye): 2.6414
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1566.1898
Zero-point vibrational energy (Hartree): 0.147496
Internal energy at 0 K (Hartree): -472.442394
Internal energy at 298.15 K (Hartree): -472.432319
Enthalpy at 298.15 K (Hartree): -472.431374
Free energy at 298.15 K (Hartree): -472.478503
Heat capacity at 298.15 K (cal/mol K): 35.679
Atomization energy at 0 K (kcal/mol): -1676.771818972
Atomization energy at 298.15 K (kcal/mol): -1686.446125225
Atomization enthalpy at 298.15 K (kcal/mol): -1696.521409729
Atomization free energy at 298.15 K (kcal/mol): -1555.680779733