Molecule SMILES: CCN1CC(O)C1C#N
Rotational constants A, B, C (GHz): 2.28591, 1.24891, 0.9071
Dipole moment mu (Debye): 4.538
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1322.5154
Zero-point vibrational energy (Hartree): 0.158345
Internal energy at 0 K (Hartree): -419.192145
Internal energy at 298.15 K (Hartree): -419.182678
Enthalpy at 298.15 K (Hartree): -419.181734
Free energy at 298.15 K (Hartree): -419.226846
Heat capacity at 298.15 K (cal/mol K): 34.243
Atomization energy at 0 K (kcal/mol): -1805.018343338
Atomization energy at 298.15 K (kcal/mol): -1815.9639828251
Atomization enthalpy at 298.15 K (kcal/mol): -1826.632890843
Atomization free energy at 298.15 K (kcal/mol): -1676.922421132