Molecule SMILES: OC1C2C3CC1(C#N)C23
Rotational constants A, B, C (GHz): 2.67281, 1.63497, 1.31262
Dipole moment mu (Debye): 3.2392
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 985.614
Zero-point vibrational energy (Hartree): 0.125399
Internal energy at 0 K (Hartree): -400.712824
Internal energy at 298.15 K (Hartree): -400.705528
Enthalpy at 298.15 K (Hartree): -400.704583
Free energy at 298.15 K (Hartree): -400.744399
Heat capacity at 298.15 K (cal/mol K): 28.818
Atomization energy at 0 K (kcal/mol): -1653.5295131211
Atomization energy at 298.15 K (kcal/mol): -1663.1724439241
Atomization enthalpy at 298.15 K (kcal/mol): -1672.061736418
Atomization free energy at 298.15 K (kcal/mol): -1543.836547358