Molecule SMILES: CC1C(=O)C2CC12C#N
Rotational constants A, B, C (GHz): 2.77, 1.29527, 1.10919
Dipole moment mu (Debye): 2.493
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1123.6474
Zero-point vibrational energy (Hartree): 0.123675
Internal energy at 0 K (Hartree): -400.758517
Internal energy at 298.15 K (Hartree): -400.750251
Enthalpy at 298.15 K (Hartree): -400.749307
Free energy at 298.15 K (Hartree): -400.791468
Heat capacity at 298.15 K (cal/mol K): 30.627
Atomization energy at 0 K (kcal/mol): -1682.2022818581
Atomization energy at 298.15 K (kcal/mol): -1691.236528931
Atomization enthalpy at 298.15 K (kcal/mol): -1700.126448934
Atomization free energy at 298.15 K (kcal/mol): -1573.372768479