Molecule SMILES: CC(N)(CN1CC1)C#N
Rotational constants A, B, C (GHz): 3.13924, 0.96666, 0.92755
Dipole moment mu (Debye): 4.6853
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1361.3279
Zero-point vibrational energy (Hartree): 0.170085
Internal energy at 0 K (Hartree): -399.302699
Internal energy at 298.15 K (Hartree): -399.292804
Enthalpy at 298.15 K (Hartree): -399.291859
Free energy at 298.15 K (Hartree): -399.337572
Heat capacity at 298.15 K (cal/mol K): 36.348
Atomization energy at 0 K (kcal/mol): -1862.121034829
Atomization energy at 298.15 K (kcal/mol): -1873.686653208
Atomization enthalpy at 298.15 K (kcal/mol): -1884.947929722
Atomization free energy at 298.15 K (kcal/mol): -1727.395480038