Molecule SMILES: OC1C2CC=C(C#N)C12
Rotational constants A, B, C (GHz): 2.98235, 1.32393, 1.15065
Dipole moment mu (Debye): 3.8819
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1085.5754
Zero-point vibrational energy (Hartree): 0.124885
Internal energy at 0 K (Hartree): -400.757484
Internal energy at 298.15 K (Hartree): -400.749504
Enthalpy at 298.15 K (Hartree): -400.748559
Free energy at 298.15 K (Hartree): -400.790242
Heat capacity at 298.15 K (cal/mol K): 29.783
Atomization energy at 0 K (kcal/mol): -1681.554065061
Atomization energy at 298.15 K (kcal/mol): -1690.767779708
Atomization enthalpy at 298.15 K (kcal/mol): -1699.657072202
Atomization free energy at 298.15 K (kcal/mol): -1572.603442445