Molecule SMILES: CCN(C=O)C(=O)CN
Rotational constants A, B, C (GHz): 2.12124, 1.29838, 0.86759
Dipole moment mu (Debye): 3.2092
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1355.429
Zero-point vibrational energy (Hartree): 0.158242
Internal energy at 0 K (Hartree): -456.393261
Internal energy at 298.15 K (Hartree): -456.383034
Enthalpy at 298.15 K (Hartree): -456.382089
Free energy at 298.15 K (Hartree): -456.429081
Heat capacity at 298.15 K (cal/mol K): 35.742
Atomization energy at 0 K (kcal/mol): -1794.544590619
Atomization energy at 298.15 K (kcal/mol): -1805.012695757
Atomization enthalpy at 298.15 K (kcal/mol): -1815.680976266
Atomization free energy at 298.15 K (kcal/mol): -1666.894827312