Molecule SMILES: CNC(C#N)C(N)C#N
Rotational constants A, B, C (GHz): 2.17962, 1.27165, 0.86005
Dipole moment mu (Debye): 5.9343
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1318.6561
Zero-point vibrational energy (Hartree): 0.135895
Internal energy at 0 K (Hartree): -414.187235
Internal energy at 298.15 K (Hartree): -414.177252
Enthalpy at 298.15 K (Hartree): -414.176308
Free energy at 298.15 K (Hartree): -414.222554
Heat capacity at 298.15 K (cal/mol K): 34.811
Atomization energy at 0 K (kcal/mol): -1641.404784223
Atomization energy at 298.15 K (kcal/mol): -1650.248896069
Atomization enthalpy at 298.15 K (kcal/mol): -1659.731812077
Atomization free energy at 298.15 K (kcal/mol): -1526.707434185