Molecule SMILES: OC12CC1C1C(C#N)C21
Rotational constants A, B, C (GHz): 3.26378, 1.31122, 1.19747
Dipole moment mu (Debye): 5.2077
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1055.9603
Zero-point vibrational energy (Hartree): 0.12398
Internal energy at 0 K (Hartree): -400.676398
Internal energy at 298.15 K (Hartree): -400.668811
Enthalpy at 298.15 K (Hartree): -400.667867
Free energy at 298.15 K (Hartree): -400.708262
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -1630.6718702871
Atomization energy at 298.15 K (kcal/mol): -1640.132195971
Atomization enthalpy at 298.15 K (kcal/mol): -1649.022115974
Atomization free energy at 298.15 K (kcal/mol): -1521.1602546251