Molecule SMILES: CC1C2(C)NCC12C#N
Rotational constants A, B, C (GHz): 2.13358, 1.42803, 1.28156
Dipole moment mu (Debye): 3.7544
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1134.9906
Zero-point vibrational energy (Hartree): 0.159233
Internal energy at 0 K (Hartree): -382.052886
Internal energy at 298.15 K (Hartree): -382.043799
Enthalpy at 298.15 K (Hartree): -382.042855
Free energy at 298.15 K (Hartree): -382.086331
Heat capacity at 298.15 K (cal/mol K): 33.998
Atomization energy at 0 K (kcal/mol): -1854.30792027
Atomization energy at 298.15 K (kcal/mol): -1865.492640686
Atomization enthalpy at 298.15 K (kcal/mol): -1876.161548704
Atomization free energy at 298.15 K (kcal/mol): -1725.679870432