Molecule SMILES: CC1CCN2CC12C#N
Rotational constants A, B, C (GHz): 2.36566, 1.60263, 1.17652
Dipole moment mu (Debye): 4.965
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1105.4084
Zero-point vibrational energy (Hartree): 0.160843
Internal energy at 0 K (Hartree): -382.075662
Internal energy at 298.15 K (Hartree): -382.067441
Enthalpy at 298.15 K (Hartree): -382.066496
Free energy at 298.15 K (Hartree): -382.108226
Heat capacity at 298.15 K (cal/mol K): 31.798
Atomization energy at 0 K (kcal/mol): -1868.6000652541
Atomization energy at 298.15 K (kcal/mol): -1880.328208464
Atomization enthalpy at 298.15 K (kcal/mol): -1890.996488973
Atomization free energy at 298.15 K (kcal/mol): -1739.419179987