Molecule SMILES: C(C(=O)NC(=O)CN)N
Rotational constants A, B, C (GHz): 5.12389, 0.69843, 0.62329
Dipole moment mu (Debye): 3.5087
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1754.3313
Zero-point vibrational energy (Hartree): 0.146671
Internal energy at 0 K (Hartree): -472.442728
Internal energy at 298.15 K (Hartree): -472.431868
Enthalpy at 298.15 K (Hartree): -472.430924
Free energy at 298.15 K (Hartree): -472.481104
Heat capacity at 298.15 K (cal/mol K): 36.056
Atomization energy at 0 K (kcal/mol): -1676.981406978
Atomization energy at 298.15 K (kcal/mol): -1686.163118666
Atomization enthalpy at 298.15 K (kcal/mol): -1696.239030679
Atomization free energy at 298.15 K (kcal/mol): -1557.312930642