Molecule SMILES: CC1CC2N(C)C12C#N
Rotational constants A, B, C (GHz): 2.13861, 1.48712, 1.25351
Dipole moment mu (Debye): 4.9341
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1129.1099
Zero-point vibrational energy (Hartree): 0.158781
Internal energy at 0 K (Hartree): -382.039225
Internal energy at 298.15 K (Hartree): -382.030279
Enthalpy at 298.15 K (Hartree): -382.029335
Free energy at 298.15 K (Hartree): -382.072536
Heat capacity at 298.15 K (cal/mol K): 33.552
Atomization energy at 0 K (kcal/mol): -1845.735519821
Atomization energy at 298.15 K (kcal/mol): -1857.0087190061
Atomization enthalpy at 298.15 K (kcal/mol): -1867.677627024
Atomization free energy at 298.15 K (kcal/mol): -1717.0233837771