Molecule SMILES: CC1CC(=CC1=O)C#N
Rotational constants A, B, C (GHz): 3.52527, 1.07431, 0.8587
Dipole moment mu (Debye): 2.5502
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.094
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 1289.86
Zero-point vibrational energy (Hartree): 0.124511
Internal energy at 0 K (Hartree): -400.808283
Internal energy at 298.15 K (Hartree): -400.799937
Enthalpy at 298.15 K (Hartree): -400.798992
Free energy at 298.15 K (Hartree): -400.841837
Heat capacity at 298.15 K (cal/mol K): 30.295
Atomization energy at 0 K (kcal/mol): -1713.4308947521
Atomization energy at 298.15 K (kcal/mol): -1722.4149411051
Atomization enthalpy at 298.15 K (kcal/mol): -1731.304233599
Atomization free energy at 298.15 K (kcal/mol): -1604.9797693001