Molecule SMILES: CN1CC(C#N)C2CC12
Rotational constants A, B, C (GHz): 3.16837, 1.28034, 1.04455
Dipole moment mu (Debye): 4.2984
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1173.4229
Zero-point vibrational energy (Hartree): 0.161129
Internal energy at 0 K (Hartree): -382.064649
Internal energy at 298.15 K (Hartree): -382.056507
Enthalpy at 298.15 K (Hartree): -382.055563
Free energy at 298.15 K (Hartree): -382.097329
Heat capacity at 298.15 K (cal/mol K): 31.446
Atomization energy at 0 K (kcal/mol): -1861.689308637
Atomization energy at 298.15 K (kcal/mol): -1873.4670250581
Atomization enthalpy at 298.15 K (kcal/mol): -1884.135933076
Atomization free energy at 298.15 K (kcal/mol): -1732.581214414