Molecule SMILES: CC12CC1CC(N2)C#N
Rotational constants A, B, C (GHz): 3.61204, 1.12748, 0.98147
Dipole moment mu (Debye): 4.5752
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1238.3751
Zero-point vibrational energy (Hartree): 0.160899
Internal energy at 0 K (Hartree): -382.07767
Internal energy at 298.15 K (Hartree): -382.069384
Enthalpy at 298.15 K (Hartree): -382.06844
Free energy at 298.15 K (Hartree): -382.110347
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1869.8601033261
Atomization energy at 298.15 K (kcal/mol): -1881.5474584511
Atomization enthalpy at 298.15 K (kcal/mol): -1892.216366469
Atomization free energy at 298.15 K (kcal/mol): -1740.7501265761