Molecule SMILES: C(C#N)C(=O)C#N
Rotational constants A, B, C (GHz): 8.97408, 1.46004, 1.26545
Dipole moment mu (Debye): 2.5898
Isotropic polarizability alpha (Bohr^3): 49.53
HOMO energy (Hartree): -0.3277
LUMO energy (Hartree): -0.1151
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 825.6378
Zero-point vibrational energy (Hartree): 0.053602
Internal energy at 0 K (Hartree): -338.257996
Internal energy at 298.15 K (Hartree): -338.25117
Enthalpy at 298.15 K (Hartree): -338.250226
Free energy at 298.15 K (Hartree): -338.289512
Heat capacity at 298.15 K (cal/mol K): 22.051
Atomization energy at 0 K (kcal/mol): -1027.898020049
Atomization energy at 298.15 K (kcal/mol): -1031.614128347
Atomization enthalpy at 298.15 K (kcal/mol): -1036.354331333
Atomization free energy at 298.15 K (kcal/mol): -969.541565576