Molecule SMILES: C1=CNC(=O)NC(=O)N1
Rotational constants A, B, C (GHz): 2.43864, 1.7753, 1.04961
Dipole moment mu (Debye): 4.5994
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1047.4798
Zero-point vibrational energy (Hartree): 0.104578
Internal energy at 0 K (Hartree): -470.092685
Internal energy at 298.15 K (Hartree): -470.085251
Enthalpy at 298.15 K (Hartree): -470.084307
Free energy at 298.15 K (Hartree): -470.12501
Heat capacity at 298.15 K (cal/mol K): 27.841
Atomization energy at 0 K (kcal/mol): -1458.0115139191
Atomization energy at 298.15 K (kcal/mol): -1465.7888604651
Atomization enthalpy at 298.15 K (kcal/mol): -1473.4927884581
Atomization free energy at 298.15 K (kcal/mol): -1361.287904168