Molecule SMILES: CN1CC(C1)C#N
Rotational constants A, B, C (GHz): 7.72364, 1.5112, 1.45166
Dipole moment mu (Debye): 3.6113
Isotropic polarizability alpha (Bohr^3): 62.74
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 853.6152
Zero-point vibrational energy (Hartree): 0.125823
Internal energy at 0 K (Hartree): -304.686811
Internal energy at 298.15 K (Hartree): -304.679865
Enthalpy at 298.15 K (Hartree): -304.678921
Free energy at 298.15 K (Hartree): -304.71775
Heat capacity at 298.15 K (cal/mol K): 24.908
Atomization energy at 0 K (kcal/mol): -1432.631284905
Atomization energy at 298.15 K (kcal/mol): -1441.604036096
Atomization enthalpy at 298.15 K (kcal/mol): -1449.902215112
Atomization free energy at 298.15 K (kcal/mol): -1334.055896095