Molecule SMILES: CC1C2CC(N)(C#N)C12
Rotational constants A, B, C (GHz): 2.26861, 1.69201, 1.18851
Dipole moment mu (Debye): 2.9917
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1093.5374
Zero-point vibrational energy (Hartree): 0.15984
Internal energy at 0 K (Hartree): -382.049668
Internal energy at 298.15 K (Hartree): -382.040902
Enthalpy at 298.15 K (Hartree): -382.039958
Free energy at 298.15 K (Hartree): -382.082615
Heat capacity at 298.15 K (cal/mol K): 33.762
Atomization energy at 0 K (kcal/mol): -1852.288596308
Atomization energy at 298.15 K (kcal/mol): -1863.6747471131
Atomization enthalpy at 298.15 K (kcal/mol): -1874.343655131
Atomization free energy at 298.15 K (kcal/mol): -1723.348046988