Molecule SMILES: CC(C)N1CC(C1)C#N
Rotational constants A, B, C (GHz): 4.07026, 0.83355, 0.75728
Dipole moment mu (Debye): 3.7642
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1548.005
Zero-point vibrational energy (Hartree): 0.182098
Internal energy at 0 K (Hartree): -383.269331
Internal energy at 298.15 K (Hartree): -383.259739
Enthalpy at 298.15 K (Hartree): -383.258795
Free energy at 298.15 K (Hartree): -383.303942
Heat capacity at 298.15 K (cal/mol K): 35.401
Atomization energy at 0 K (kcal/mol): -1989.7864858611
Atomization energy at 298.15 K (kcal/mol): -2002.4314197201
Atomization enthalpy at 298.15 K (kcal/mol): -2014.286319748
Atomization free energy at 298.15 K (kcal/mol): -1848.519149745