Molecule SMILES: NC(=O)C(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.35657, 1.39342, 1.06325
Dipole moment mu (Debye): 3.8188
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1141.6459
Zero-point vibrational energy (Hartree): 0.124781
Internal energy at 0 K (Hartree): -434.078653
Internal energy at 298.15 K (Hartree): -434.069692
Enthalpy at 298.15 K (Hartree): -434.068748
Free energy at 298.15 K (Hartree): -434.113109
Heat capacity at 298.15 K (cal/mol K): 32.059
Atomization energy at 0 K (kcal/mol): -1585.53954048
Atomization energy at 298.15 K (kcal/mol): -1594.13641378
Atomization enthalpy at 298.15 K (kcal/mol): -1603.026333783
Atomization free energy at 298.15 K (kcal/mol): -1477.038214308