Molecule SMILES: OC12CC1(C#N)C1CC21
Rotational constants A, B, C (GHz): 2.42199, 1.67502, 1.3464
Dipole moment mu (Debye): 4.6746
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 992.3196
Zero-point vibrational energy (Hartree): 0.124809
Internal energy at 0 K (Hartree): -400.71712
Internal energy at 298.15 K (Hartree): -400.709546
Enthalpy at 298.15 K (Hartree): -400.708602
Free energy at 298.15 K (Hartree): -400.749012
Heat capacity at 298.15 K (cal/mol K): 29.731
Atomization energy at 0 K (kcal/mol): -1656.2252917851
Atomization energy at 298.15 K (kcal/mol): -1665.6937750861
Atomization enthalpy at 298.15 K (kcal/mol): -1674.583695089
Atomization free energy at 298.15 K (kcal/mol): -1546.7312463751