Molecule SMILES: OC1C2CC(C#N)C12
Rotational constants A, B, C (GHz): 3.47269, 1.97078, 1.59504
Dipole moment mu (Debye): 4.0648
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 818.9419
Zero-point vibrational energy (Hartree): 0.119754
Internal energy at 0 K (Hartree): -362.641226
Internal energy at 298.15 K (Hartree): -362.634155
Enthalpy at 298.15 K (Hartree): -362.63321
Free energy at 298.15 K (Hartree): -362.672406
Heat capacity at 298.15 K (cal/mol K): 26.754
Atomization energy at 0 K (kcal/mol): -1512.4491746871
Atomization energy at 298.15 K (kcal/mol): -1521.3441147621
Atomization enthalpy at 298.15 K (kcal/mol): -1529.64103876
Atomization free energy at 298.15 K (kcal/mol): -1411.6354612741