Molecule SMILES: CC1(C)NC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.28826, 1.22631, 1.06426
Dipole moment mu (Debye): 4.0885
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1186.0779
Zero-point vibrational energy (Hartree): 0.158722
Internal energy at 0 K (Hartree): -382.049175
Internal energy at 298.15 K (Hartree): -382.040397
Enthalpy at 298.15 K (Hartree): -382.039453
Free energy at 298.15 K (Hartree): -382.082122
Heat capacity at 298.15 K (cal/mol K): 34.032
Atomization energy at 0 K (kcal/mol): -1851.979234371
Atomization energy at 298.15 K (kcal/mol): -1863.357855068
Atomization enthalpy at 298.15 K (kcal/mol): -1874.026763086
Atomization free energy at 298.15 K (kcal/mol): -1723.0386850511