Molecule SMILES: NC(CC1CCO1)C#N
Rotational constants A, B, C (GHz): 3.69287, 0.81534, 0.77104
Dipole moment mu (Debye): 3.5842
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1521.5396
Zero-point vibrational energy (Hartree): 0.159817
Internal energy at 0 K (Hartree): -419.194503
Internal energy at 298.15 K (Hartree): -419.185071
Enthalpy at 298.15 K (Hartree): -419.184127
Free energy at 298.15 K (Hartree): -419.22992
Heat capacity at 298.15 K (cal/mol K): 33.481
Atomization energy at 0 K (kcal/mol): -1806.49800956
Atomization energy at 298.15 K (kcal/mol): -1817.4656118621
Atomization enthalpy at 298.15 K (kcal/mol): -1828.13451988
Atomization free energy at 298.15 K (kcal/mol): -1678.851383798