Molecule SMILES: CN1CC1CC(N)C#N
Rotational constants A, B, C (GHz): 3.01513, 0.87303, 0.78581
Dipole moment mu (Debye): 1.9344
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1510.525
Zero-point vibrational energy (Hartree): 0.170745
Internal energy at 0 K (Hartree): -399.299624
Internal energy at 298.15 K (Hartree): -399.289735
Enthalpy at 298.15 K (Hartree): -399.288791
Free energy at 298.15 K (Hartree): -399.335017
Heat capacity at 298.15 K (cal/mol K): 35.864
Atomization energy at 0 K (kcal/mol): -1860.191444654
Atomization energy at 298.15 K (kcal/mol): -1871.7608280871
Atomization enthalpy at 298.15 K (kcal/mol): -1883.02273211
Atomization free energy at 298.15 K (kcal/mol): -1725.792194543