Molecule SMILES: NC(CN1CC1)C#N
Rotational constants A, B, C (GHz): 4.98194, 1.10451, 0.96678
Dipole moment mu (Debye): 4.8756
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1181.8546
Zero-point vibrational energy (Hartree): 0.142528
Internal energy at 0 K (Hartree): -360.010091
Internal energy at 298.15 K (Hartree): -360.001602
Enthalpy at 298.15 K (Hartree): -360.000658
Free energy at 298.15 K (Hartree): -360.043596
Heat capacity at 298.15 K (cal/mol K): 30.388
Atomization energy at 0 K (kcal/mol): -1582.697552219
Atomization energy at 298.15 K (kcal/mol): -1592.479162511
Atomization enthalpy at 298.15 K (kcal/mol): -1601.962706028
Atomization free energy at 298.15 K (kcal/mol): -1469.611645293