Molecule SMILES: C(C#N)C#N
Rotational constants A, B, C (GHz): 21.0592, 2.92609, 2.61064
Dipole moment mu (Debye): 3.6958
Isotropic polarizability alpha (Bohr^3): 36.12
HOMO energy (Hartree): -0.3494
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 429.0927
Zero-point vibrational energy (Hartree): 0.044642
Internal energy at 0 K (Hartree): -224.94466
Internal energy at 298.15 K (Hartree): -224.939832
Enthalpy at 298.15 K (Hartree): -224.938888
Free energy at 298.15 K (Hartree): -224.972334
Heat capacity at 298.15 K (cal/mol K): 15.259
Atomization energy at 0 K (kcal/mol): -775.648814684
Atomization energy at 298.15 K (kcal/mol): -778.840952967
Atomization enthalpy at 298.15 K (kcal/mol): -782.396418961
Atomization free energy at 298.15 K (kcal/mol): -733.391731115