Molecule SMILES: OC1CC2C(CC#N)C12
Rotational constants A, B, C (GHz): 3.09689, 1.09416, 1.00682
Dipole moment mu (Debye): 4.8585
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1228.4237
Zero-point vibrational energy (Hartree): 0.148237
Internal energy at 0 K (Hartree): -401.929565
Internal energy at 298.15 K (Hartree): -401.921185
Enthalpy at 298.15 K (Hartree): -401.920241
Free energy at 298.15 K (Hartree): -401.963039
Heat capacity at 298.15 K (cal/mol K): 31.686
Atomization energy at 0 K (kcal/mol): -1789.1938213761
Atomization energy at 298.15 K (kcal/mol): -1799.9336379111
Atomization enthalpy at 298.15 K (kcal/mol): -1810.009549924
Atomization free energy at 298.15 K (kcal/mol): -1667.3215334321