Molecule SMILES: CN1CCC(C1)C#N
Rotational constants A, B, C (GHz): 3.39149, 1.62263, 1.41235
Dipole moment mu (Debye): 3.5662
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 948.2874
Zero-point vibrational energy (Hartree): 0.155822
Internal energy at 0 K (Hartree): -343.997232
Internal energy at 298.15 K (Hartree): -343.989376
Enthalpy at 298.15 K (Hartree): -343.988432
Free energy at 298.15 K (Hartree): -344.029949
Heat capacity at 298.15 K (cal/mol K): 28.956
Atomization energy at 0 K (kcal/mol): -1723.232585332
Atomization energy at 298.15 K (kcal/mol): -1734.300589074
Atomization enthalpy at 298.15 K (kcal/mol): -1744.377128596
Atomization free energy at 298.15 K (kcal/mol): -1603.274827347