Molecule SMILES: CC(C#N)N1CC2CC12
Rotational constants A, B, C (GHz): 2.86122, 1.31624, 1.00417
Dipole moment mu (Debye): 4.193
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1205.1261
Zero-point vibrational energy (Hartree): 0.159225
Internal energy at 0 K (Hartree): -382.033931
Internal energy at 298.15 K (Hartree): -382.025337
Enthalpy at 298.15 K (Hartree): -382.024393
Free energy at 298.15 K (Hartree): -382.067386
Heat capacity at 298.15 K (cal/mol K): 32.388
Atomization energy at 0 K (kcal/mol): -1842.413487175
Atomization energy at 298.15 K (kcal/mol): -1853.907569528
Atomization enthalpy at 298.15 K (kcal/mol): -1864.576477546
Atomization free energy at 298.15 K (kcal/mol): -1713.791712427