Molecule SMILES: N#CC1C2CCC12C#N
Rotational constants A, B, C (GHz): 2.8527, 1.32291, 1.09846
Dipole moment mu (Debye): 3.5211
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.298
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1097.9095
Zero-point vibrational energy (Hartree): 0.113796
Internal energy at 0 K (Hartree): -379.672293
Internal energy at 298.15 K (Hartree): -379.664553
Enthalpy at 298.15 K (Hartree): -379.663609
Free energy at 298.15 K (Hartree): -379.704745
Heat capacity at 298.15 K (cal/mol K): 28.725
Atomization energy at 0 K (kcal/mol): -1616.1676272611
Atomization energy at 298.15 K (kcal/mol): -1624.6433913241
Atomization enthalpy at 298.15 K (kcal/mol): -1632.940315322
Atomization free energy at 298.15 K (kcal/mol): -1513.65838453