Molecule SMILES: OC1CC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.71124, 1.93819, 1.34361
Dipole moment mu (Debye): 4.2004
Isotropic polarizability alpha (Bohr^3): 60.87
HOMO energy (Hartree): -0.2919
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 882.5769
Zero-point vibrational energy (Hartree): 0.083065
Internal energy at 0 K (Hartree): -377.521268
Internal energy at 298.15 K (Hartree): -377.5137
Enthalpy at 298.15 K (Hartree): -377.512756
Free energy at 298.15 K (Hartree): -377.553181
Heat capacity at 298.15 K (cal/mol K): 26.96
Atomization energy at 0 K (kcal/mol): -1288.9128986351
Atomization energy at 298.15 K (kcal/mol): -1294.829680996
Atomization enthalpy at 298.15 K (kcal/mol): -1301.348244488
Atomization free energy at 298.15 K (kcal/mol): -1208.3074850581