Molecule SMILES: CN(C(=O)C#N)C(=O)N
Rotational constants A, B, C (GHz): 3.24054, 1.23269, 0.89808
Dipole moment mu (Debye): 1.9197
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2902
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1186.7946
Zero-point vibrational energy (Hartree): 0.100032
Internal energy at 0 K (Hartree): -470.076771
Internal energy at 298.15 K (Hartree): -470.067584
Enthalpy at 298.15 K (Hartree): -470.066639
Free energy at 298.15 K (Hartree): -470.111522
Heat capacity at 298.15 K (cal/mol K): 31.724
Atomization energy at 0 K (kcal/mol): -1448.025335693
Atomization energy at 298.15 K (kcal/mol): -1454.702658962
Atomization enthalpy at 298.15 K (kcal/mol): -1462.405959446
Atomization free energy at 298.15 K (kcal/mol): -1352.824062776