Molecule SMILES: CC1C2CCC12C#N
Rotational constants A, B, C (GHz): 3.30613, 1.74137, 1.41466
Dipole moment mu (Debye): 4.4661
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 932.3373
Zero-point vibrational energy (Hartree): 0.143228
Internal energy at 0 K (Hartree): -326.721329
Internal energy at 298.15 K (Hartree): -326.713825
Enthalpy at 298.15 K (Hartree): -326.712881
Free energy at 298.15 K (Hartree): -326.752883
Heat capacity at 298.15 K (cal/mol K): 28.493
Atomization energy at 0 K (kcal/mol): -1699.0477609631
Atomization energy at 298.15 K (kcal/mol): -1709.4487226381
Atomization enthalpy at 298.15 K (kcal/mol): -1718.932266155
Atomization free energy at 298.15 K (kcal/mol): -1585.3537978161