Molecule SMILES: CN(C=O)C(=O)C#N
Rotational constants A, B, C (GHz): 4.33505, 1.45126, 1.09481
Dipole moment mu (Debye): 1.5936
Isotropic polarizability alpha (Bohr^3): 58.68
HOMO energy (Hartree): -0.2937
LUMO energy (Hartree): -0.0953
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 974.8437
Zero-point vibrational energy (Hartree): 0.082537
Internal energy at 0 K (Hartree): -414.708012
Internal energy at 298.15 K (Hartree): -414.69991
Enthalpy at 298.15 K (Hartree): -414.698966
Free energy at 298.15 K (Hartree): -414.741154
Heat capacity at 298.15 K (cal/mol K): 26.826
Atomization energy at 0 K (kcal/mol): -1269.420586568
Atomization energy at 298.15 K (kcal/mol): -1275.001651614
Atomization enthalpy at 298.15 K (kcal/mol): -1281.520215106
Atomization free energy at 298.15 K (kcal/mol): -1189.33035788