Molecule SMILES: CC1CN2CCC12C#N
Rotational constants A, B, C (GHz): 2.11844, 1.65331, 1.2653
Dipole moment mu (Debye): 4.7613
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1094.1351
Zero-point vibrational energy (Hartree): 0.160086
Internal energy at 0 K (Hartree): -382.042977
Internal energy at 298.15 K (Hartree): -382.034572
Enthalpy at 298.15 K (Hartree): -382.033628
Free energy at 298.15 K (Hartree): -382.076182
Heat capacity at 298.15 K (cal/mol K): 31.849
Atomization energy at 0 K (kcal/mol): -1848.089933589
Atomization energy at 298.15 K (kcal/mol): -1859.7026151431
Atomization enthalpy at 298.15 K (kcal/mol): -1870.371523161
Atomization free energy at 298.15 K (kcal/mol): -1719.3112815911