Molecule SMILES: CCC1C2C(CN12)C#N
Rotational constants A, B, C (GHz): 4.81013, 0.88132, 0.8767
Dipole moment mu (Debye): 4.4984
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1389.5413
Zero-point vibrational energy (Hartree): 0.159797
Internal energy at 0 K (Hartree): -382.038044
Internal energy at 298.15 K (Hartree): -382.029379
Enthalpy at 298.15 K (Hartree): -382.028435
Free energy at 298.15 K (Hartree): -382.071747
Heat capacity at 298.15 K (cal/mol K): 32.21
Atomization energy at 0 K (kcal/mol): -1844.9944316921
Atomization energy at 298.15 K (kcal/mol): -1856.4439609061
Atomization enthalpy at 298.15 K (kcal/mol): -1867.112868924
Atomization free energy at 298.15 K (kcal/mol): -1716.5282791761