Molecule SMILES: CNC(C=O)(C#N)C#N
Rotational constants A, B, C (GHz): 1.80279, 1.45506, 1.29735
Dipole moment mu (Debye): 3.9821
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2891
LUMO energy (Hartree): -0.0796
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1094.7931
Zero-point vibrational energy (Hartree): 0.098265
Internal energy at 0 K (Hartree): -432.86213
Internal energy at 298.15 K (Hartree): -432.85249
Enthalpy at 298.15 K (Hartree): -432.851546
Free energy at 298.15 K (Hartree): -432.897368
Heat capacity at 298.15 K (cal/mol K): 32.407
Atomization energy at 0 K (kcal/mol): -1450.012029187
Atomization energy at 298.15 K (kcal/mol): -1456.405718388
Atomization enthalpy at 298.15 K (kcal/mol): -1464.109646381
Atomization free energy at 298.15 K (kcal/mol): -1355.372376825