Molecule SMILES: COC(C#N)C#N
Rotational constants A, B, C (GHz): 3.40959, 2.35867, 1.45933
Dipole moment mu (Debye): 4.3677
Isotropic polarizability alpha (Bohr^3): 51.87
HOMO energy (Hartree): -0.3184
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 775.2676
Zero-point vibrational energy (Hartree): 0.076999
Internal energy at 0 K (Hartree): -339.426816
Internal energy at 298.15 K (Hartree): -339.419476
Enthalpy at 298.15 K (Hartree): -339.418532
Free energy at 298.15 K (Hartree): -339.458581
Heat capacity at 298.15 K (cal/mol K): 24.111
Atomization energy at 0 K (kcal/mol): -1133.491469515
Atomization energy at 298.15 K (kcal/mol): -1138.662143675
Atomization enthalpy at 298.15 K (kcal/mol): -1144.588338671
Atomization free energy at 298.15 K (kcal/mol): -1061.920303011