Molecule SMILES: C(C(=O)NC(=O)N)N
Rotational constants A, B, C (GHz): 5.53901, 1.06088, 0.90736
Dipole moment mu (Debye): 5.2263
Isotropic polarizability alpha (Bohr^3): 59.79
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1217.5818
Zero-point vibrational energy (Hartree): 0.118819
Internal energy at 0 K (Hartree): -433.174037
Internal energy at 298.15 K (Hartree): -433.164964
Enthalpy at 298.15 K (Hartree): -433.164019
Free energy at 298.15 K (Hartree): -433.208966
Heat capacity at 298.15 K (cal/mol K): 31.093
Atomization energy at 0 K (kcal/mol): -1412.566057121
Atomization energy at 298.15 K (kcal/mol): -1420.202841651
Atomization enthalpy at 298.15 K (kcal/mol): -1428.499765649
Atomization free energy at 298.15 K (kcal/mol): -1313.232637439