Molecule SMILES: CNCC1(CCN1)C#N
Rotational constants A, B, C (GHz): 2.16675, 1.24759, 0.93279
Dipole moment mu (Debye): 5.5405
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1343.5102
Zero-point vibrational energy (Hartree): 0.171328
Internal energy at 0 K (Hartree): -399.301027
Internal energy at 298.15 K (Hartree): -399.291392
Enthalpy at 298.15 K (Hartree): -399.290447
Free energy at 298.15 K (Hartree): -399.335953
Heat capacity at 298.15 K (cal/mol K): 34.828
Atomization energy at 0 K (kcal/mol): -1861.071839781
Atomization energy at 298.15 K (kcal/mol): -1872.8006105
Atomization enthalpy at 298.15 K (kcal/mol): -1884.061887014
Atomization free energy at 298.15 K (kcal/mol): -1726.3795429671