Molecule SMILES: NC(=O)NC(C=O)C#N
Rotational constants A, B, C (GHz): 2.74525, 0.98825, 0.84179
Dipole moment mu (Debye): 6.1217
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1339.0922
Zero-point vibrational energy (Hartree): 0.099292
Internal energy at 0 K (Hartree): -470.052978
Internal energy at 298.15 K (Hartree): -470.043593
Enthalpy at 298.15 K (Hartree): -470.042649
Free energy at 298.15 K (Hartree): -470.088357
Heat capacity at 298.15 K (cal/mol K): 32.216
Atomization energy at 0 K (kcal/mol): -1433.095014056
Atomization energy at 298.15 K (kcal/mol): -1439.648090543
Atomization enthalpy at 298.15 K (kcal/mol): -1447.352018536
Atomization free energy at 298.15 K (kcal/mol): -1338.287816791