Molecule SMILES: OCC(CN1CC1)C#N
Rotational constants A, B, C (GHz): 2.97177, 0.89549, 0.76154
Dipole moment mu (Debye): 4.3213
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1516.6897
Zero-point vibrational energy (Hartree): 0.158575
Internal energy at 0 K (Hartree): -419.179497
Internal energy at 298.15 K (Hartree): -419.169858
Enthalpy at 298.15 K (Hartree): -419.168913
Free energy at 298.15 K (Hartree): -419.215038
Heat capacity at 298.15 K (cal/mol K): 34.207
Atomization energy at 0 K (kcal/mol): -1797.0816095061
Atomization energy at 298.15 K (kcal/mol): -1807.919317445
Atomization enthalpy at 298.15 K (kcal/mol): -1818.587597954
Atomization free energy at 298.15 K (kcal/mol): -1669.51279486