Molecule SMILES: C(#N)C(=O)C#N
Rotational constants A, B, C (GHz): 6.73683, 2.93617, 2.04492
Dipole moment mu (Debye): 0.6341
Isotropic polarizability alpha (Bohr^3): 39.71
HOMO energy (Hartree): -0.3538
LUMO energy (Hartree): -0.1562
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 520.8737
Zero-point vibrational energy (Hartree): 0.02554
Internal energy at 0 K (Hartree): -298.95295
Internal energy at 298.15 K (Hartree): -298.94752
Enthalpy at 298.15 K (Hartree): -298.946576
Free energy at 298.15 K (Hartree): -298.982096
Heat capacity at 298.15 K (cal/mol K): 16.955
Atomization energy at 0 K (kcal/mol): -740.669580497
Atomization energy at 298.15 K (kcal/mol): -742.595405618
Atomization enthalpy at 298.15 K (kcal/mol): -745.557248098
Atomization free energy at 298.15 K (kcal/mol): -703.324009871