Molecule SMILES: OC1CC1(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.56922, 1.3269, 1.08149
Dipole moment mu (Debye): 3.0418
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1154.0883
Zero-point vibrational energy (Hartree): 0.135678
Internal energy at 0 K (Hartree): -417.969636
Internal energy at 298.15 K (Hartree): -417.960868
Enthalpy at 298.15 K (Hartree): -417.959923
Free energy at 298.15 K (Hartree): -418.003319
Heat capacity at 298.15 K (cal/mol K): 32.322
Atomization energy at 0 K (kcal/mol): -1665.734563171
Atomization energy at 298.15 K (kcal/mol): -1675.341725961
Atomization enthalpy at 298.15 K (kcal/mol): -1684.82401446
Atomization free energy at 298.15 K (kcal/mol): -1550.370798575