Molecule SMILES: CC12CC3CC1(C#N)N23
Rotational constants A, B, C (GHz): 2.82461, 1.70776, 1.22692
Dipole moment mu (Debye): 4.7154
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1017.5857
Zero-point vibrational energy (Hartree): 0.136825
Internal energy at 0 K (Hartree): -380.837196
Internal energy at 298.15 K (Hartree): -380.829537
Enthalpy at 298.15 K (Hartree): -380.828593
Free energy at 298.15 K (Hartree): -380.869104
Heat capacity at 298.15 K (cal/mol K): 29.674
Atomization energy at 0 K (kcal/mol): -1719.3031239741
Atomization energy at 298.15 K (kcal/mol): -1729.6068217541
Atomization enthalpy at 298.15 K (kcal/mol): -1739.089737762
Atomization free energy at 298.15 K (kcal/mol): -1603.0815545751