Molecule SMILES: OC(C#N)(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.08795, 1.57219, 1.13082
Dipole moment mu (Debye): 2.9
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1080.2635
Zero-point vibrational energy (Hartree): 0.099828
Internal energy at 0 K (Hartree): -432.83658
Internal energy at 298.15 K (Hartree): -432.827797
Enthalpy at 298.15 K (Hartree): -432.826852
Free energy at 298.15 K (Hartree): -432.870301
Heat capacity at 298.15 K (cal/mol K): 31.197
Atomization energy at 0 K (kcal/mol): -1433.979174237
Atomization energy at 298.15 K (kcal/mol): -1440.910638651
Atomization enthalpy at 298.15 K (kcal/mol): -1448.613939135
Atomization free energy at 298.15 K (kcal/mol): -1338.387590722