Molecule SMILES: CCN(C=O)C(=O)N
Rotational constants A, B, C (GHz): 2.65015, 1.94198, 1.22149
Dipole moment mu (Debye): 1.3957
Isotropic polarizability alpha (Bohr^3): 62.92
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 979.9292
Zero-point vibrational energy (Hartree): 0.130321
Internal energy at 0 K (Hartree): -417.135178
Internal energy at 298.15 K (Hartree): -417.126632
Enthalpy at 298.15 K (Hartree): -417.125688
Free energy at 298.15 K (Hartree): -417.168496
Heat capacity at 298.15 K (cal/mol K): 30.508
Atomization energy at 0 K (kcal/mol): -1536.785856234
Atomization energy at 298.15 K (kcal/mol): -1545.64251826
Atomization enthalpy at 298.15 K (kcal/mol): -1554.533065772
Atomization free energy at 298.15 K (kcal/mol): -1430.064145586