Molecule SMILES: NC(=O)C1C2NC(=O)C12
Rotational constants A, B, C (GHz): 2.81366, 1.38177, 1.29628
Dipole moment mu (Debye): 5.0247
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1021.7947
Zero-point vibrational energy (Hartree): 0.113304
Internal energy at 0 K (Hartree): -453.964974
Internal energy at 298.15 K (Hartree): -453.957055
Enthalpy at 298.15 K (Hartree): -453.956111
Free energy at 298.15 K (Hartree): -453.998515
Heat capacity at 298.15 K (cal/mol K): 29.568
Atomization energy at 0 K (kcal/mol): -1526.475883364
Atomization energy at 298.15 K (kcal/mol): -1534.838068298
Atomization enthalpy at 298.15 K (kcal/mol): -1543.134992296
Atomization free energy at 298.15 K (kcal/mol): -1424.13795059