Molecule SMILES: CNC(C#N)C#N
Rotational constants A, B, C (GHz): 3.38988, 2.26591, 1.43044
Dipole moment mu (Debye): 3.9215
Isotropic polarizability alpha (Bohr^3): 55.24
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 800.764
Zero-point vibrational energy (Hartree): 0.089961
Internal energy at 0 K (Hartree): -319.556235
Internal energy at 298.15 K (Hartree): -319.548778
Enthalpy at 298.15 K (Hartree): -319.547834
Free energy at 298.15 K (Hartree): -319.58802
Heat capacity at 298.15 K (cal/mol K): 25.031
Atomization energy at 0 K (kcal/mol): -1202.432118291
Atomization energy at 298.15 K (kcal/mol): -1208.417926642
Atomization enthalpy at 298.15 K (kcal/mol): -1214.937117643
Atomization free energy at 298.15 K (kcal/mol): -1124.135937834