Molecule SMILES: OC(C#N)C1CC=CC1
Rotational constants A, B, C (GHz): 2.94676, 1.21707, 0.94418
Dipole moment mu (Debye): 3.431
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1229.4887
Zero-point vibrational energy (Hartree): 0.148273
Internal energy at 0 K (Hartree): -401.968603
Internal energy at 298.15 K (Hartree): -401.960022
Enthalpy at 298.15 K (Hartree): -401.959078
Free energy at 298.15 K (Hartree): -402.00226
Heat capacity at 298.15 K (cal/mol K): 31.936
Atomization energy at 0 K (kcal/mol): -1813.690517718
Atomization energy at 298.15 K (kcal/mol): -1824.304204944
Atomization enthalpy at 298.15 K (kcal/mol): -1834.380116957
Atomization free energy at 298.15 K (kcal/mol): -1691.933063921