Molecule SMILES: CC1CNC(C)(C1)C#N
Rotational constants A, B, C (GHz): 2.53214, 1.22004, 1.11834
Dipole moment mu (Debye): 3.1338
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1242.9983
Zero-point vibrational energy (Hartree): 0.18315
Internal energy at 0 K (Hartree): -383.300082
Internal energy at 298.15 K (Hartree): -383.290562
Enthalpy at 298.15 K (Hartree): -383.289618
Free energy at 298.15 K (Hartree): -383.33451
Heat capacity at 298.15 K (cal/mol K): 35.651
Atomization energy at 0 K (kcal/mol): -2009.08301512
Atomization energy at 298.15 K (kcal/mol): -2021.7731296271
Atomization enthalpy at 298.15 K (kcal/mol): -2033.628029655
Atomization free energy at 298.15 K (kcal/mol): -1867.7008448571