Molecule SMILES: CNC(C=O)C#N
Rotational constants A, B, C (GHz): 3.31112, 2.18752, 1.39783
Dipole moment mu (Debye): 3.2799
Isotropic polarizability alpha (Bohr^3): 55.61
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 826.4272
Zero-point vibrational energy (Hartree): 0.100233
Internal energy at 0 K (Hartree): -340.632075
Internal energy at 298.15 K (Hartree): -340.624198
Enthalpy at 298.15 K (Hartree): -340.623254
Free energy at 298.15 K (Hartree): -340.665221
Heat capacity at 298.15 K (cal/mol K): 25.891
Atomization energy at 0 K (kcal/mol): -1261.950719432
Atomization energy at 298.15 K (kcal/mol): -1268.561526747
Atomization enthalpy at 298.15 K (kcal/mol): -1275.673713753
Atomization free energy at 298.15 K (kcal/mol): -1177.875181085