Molecule SMILES: CC1CN2CC(C#N)C12
Rotational constants A, B, C (GHz): 2.36621, 1.64946, 1.16168
Dipole moment mu (Debye): 2.5829
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1095.0202
Zero-point vibrational energy (Hartree): 0.160815
Internal energy at 0 K (Hartree): -382.03812
Internal energy at 298.15 K (Hartree): -382.029902
Enthalpy at 298.15 K (Hartree): -382.028958
Free energy at 298.15 K (Hartree): -382.071411
Heat capacity at 298.15 K (cal/mol K): 31.102
Atomization energy at 0 K (kcal/mol): -1845.042122376
Atomization energy at 298.15 K (kcal/mol): -1856.7721481131
Atomization enthalpy at 298.15 K (kcal/mol): -1867.441056131
Atomization free energy at 298.15 K (kcal/mol): -1716.317436152