Molecule SMILES: OC1CC(C#N)C11CC1
Rotational constants A, B, C (GHz): 2.46084, 1.38825, 1.07026
Dipole moment mu (Debye): 2.6514
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1154.4684
Zero-point vibrational energy (Hartree): 0.147713
Internal energy at 0 K (Hartree): -401.937399
Internal energy at 298.15 K (Hartree): -401.928884
Enthalpy at 298.15 K (Hartree): -401.92794
Free energy at 298.15 K (Hartree): -401.970698
Heat capacity at 298.15 K (cal/mol K): 32.358
Atomization energy at 0 K (kcal/mol): -1794.1097268821
Atomization energy at 298.15 K (kcal/mol): -1804.7648297021
Atomization enthalpy at 298.15 K (kcal/mol): -1814.840741715
Atomization free energy at 298.15 K (kcal/mol): -1672.127624863