Molecule SMILES: CC1C2(C)CNC12C#N
Rotational constants A, B, C (GHz): 2.09338, 1.45045, 1.29776
Dipole moment mu (Debye): 4.0753
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1131.8025
Zero-point vibrational energy (Hartree): 0.15908
Internal energy at 0 K (Hartree): -382.048348
Internal energy at 298.15 K (Hartree): -382.039229
Enthalpy at 298.15 K (Hartree): -382.038285
Free energy at 298.15 K (Hartree): -382.08186
Heat capacity at 298.15 K (cal/mol K): 34.009
Atomization energy at 0 K (kcal/mol): -1851.460284428
Atomization energy at 298.15 K (kcal/mol): -1862.624924556
Atomization enthalpy at 298.15 K (kcal/mol): -1873.293832574
Atomization free energy at 298.15 K (kcal/mol): -1722.8742776931