Molecule SMILES: OC1C(C#N)C1C#N
Rotational constants A, B, C (GHz): 2.56328, 2.03967, 1.5641
Dipole moment mu (Debye): 5.4209
Isotropic polarizability alpha (Bohr^3): 59.52
HOMO energy (Hartree): -0.2934
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 828.939
Zero-point vibrational energy (Hartree): 0.083031
Internal energy at 0 K (Hartree): -377.521828
Internal energy at 298.15 K (Hartree): -377.514091
Enthalpy at 298.15 K (Hartree): -377.513147
Free energy at 298.15 K (Hartree): -377.554365
Heat capacity at 298.15 K (cal/mol K): 26.679
Atomization energy at 0 K (kcal/mol): -1289.2643036751
Atomization energy at 298.15 K (kcal/mol): -1295.075037015
Atomization enthalpy at 298.15 K (kcal/mol): -1301.593600507
Atomization free energy at 298.15 K (kcal/mol): -1209.050455714