Molecule SMILES: CC1(C)C2CNC12C#N
Rotational constants A, B, C (GHz): 2.18467, 1.68641, 1.19776
Dipole moment mu (Debye): 3.8209
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1104.1031
Zero-point vibrational energy (Hartree): 0.15911
Internal energy at 0 K (Hartree): -382.044722
Internal energy at 298.15 K (Hartree): -382.035815
Enthalpy at 298.15 K (Hartree): -382.034871
Free energy at 298.15 K (Hartree): -382.077785
Heat capacity at 298.15 K (cal/mol K): 33.923
Atomization energy at 0 K (kcal/mol): -1849.184936794
Atomization energy at 298.15 K (kcal/mol): -1860.4826088301
Atomization enthalpy at 298.15 K (kcal/mol): -1871.151516848
Atomization free energy at 298.15 K (kcal/mol): -1720.3171785181