Molecule SMILES: C1C(=O)OC(=N1)C(=O)N
Rotational constants A, B, C (GHz): 4.12144, 1.1475, 0.90261
Dipole moment mu (Debye): 4.8392
Isotropic polarizability alpha (Bohr^3): 60.54
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0653
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1179.2601
Zero-point vibrational energy (Hartree): 0.089319
Internal energy at 0 K (Hartree): -489.961513
Internal energy at 298.15 K (Hartree): -489.953644
Enthalpy at 298.15 K (Hartree): -489.9527
Free energy at 298.15 K (Hartree): -489.994622
Heat capacity at 298.15 K (cal/mol K): 28.177
Atomization energy at 0 K (kcal/mol): -1387.9708418661
Atomization energy at 298.15 K (kcal/mol): -1394.586669253
Atomization enthalpy at 298.15 K (kcal/mol): -1401.697601241
Atomization free energy at 298.15 K (kcal/mol): -1298.476763304