Molecule SMILES: CCN(C)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.23965, 1.22669, 1.07632
Dipole moment mu (Debye): 3.5728
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1283.6361
Zero-point vibrational energy (Hartree): 0.181234
Internal energy at 0 K (Hartree): -383.262355
Internal energy at 298.15 K (Hartree): -383.252295
Enthalpy at 298.15 K (Hartree): -383.251351
Free energy at 298.15 K (Hartree): -383.297352
Heat capacity at 298.15 K (cal/mol K): 36.888
Atomization energy at 0 K (kcal/mol): -1985.408983077
Atomization energy at 298.15 K (kcal/mol): -1997.7602427241
Atomization enthalpy at 298.15 K (kcal/mol): -2009.615142752
Atomization free energy at 298.15 K (kcal/mol): -1844.383865435