Molecule SMILES: N=C1CN(C=O)C(=O)N1
Rotational constants A, B, C (GHz): 3.65379, 1.2555, 0.93994
Dipole moment mu (Debye): 3.7585
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1147.4294
Zero-point vibrational energy (Hartree): 0.102146
Internal energy at 0 K (Hartree): -470.08199
Internal energy at 298.15 K (Hartree): -470.074123
Enthalpy at 298.15 K (Hartree): -470.073178
Free energy at 298.15 K (Hartree): -470.115019
Heat capacity at 298.15 K (cal/mol K): 28.093
Atomization energy at 0 K (kcal/mol): -1451.3003051641
Atomization energy at 298.15 K (kcal/mol): -1458.805940313
Atomization enthalpy at 298.15 K (kcal/mol): -1466.509240797
Atomization free energy at 298.15 K (kcal/mol): -1355.018461749