Molecule SMILES: CC1CNC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.73771, 1.15032, 1.02579
Dipole moment mu (Debye): 4.528
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1208.7257
Zero-point vibrational energy (Hartree): 0.161293
Internal energy at 0 K (Hartree): -382.075824
Internal energy at 298.15 K (Hartree): -382.06759
Enthalpy at 298.15 K (Hartree): -382.066646
Free energy at 298.15 K (Hartree): -382.108395
Heat capacity at 298.15 K (cal/mol K): 32.033
Atomization energy at 0 K (kcal/mol): -1868.701721712
Atomization energy at 298.15 K (kcal/mol): -1880.4217073051
Atomization enthalpy at 298.15 K (kcal/mol): -1891.090615323
Atomization free energy at 298.15 K (kcal/mol): -1739.525229008