Molecule SMILES: OC1CCNCC1C#N
Rotational constants A, B, C (GHz): 2.07749, 1.63747, 1.19422
Dipole moment mu (Debye): 4.2368
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1104.7545
Zero-point vibrational energy (Hartree): 0.161944
Internal energy at 0 K (Hartree): -419.226982
Internal energy at 298.15 K (Hartree): -419.218615
Enthalpy at 298.15 K (Hartree): -419.217671
Free energy at 298.15 K (Hartree): -419.25974
Heat capacity at 298.15 K (cal/mol K): 32.283
Atomization energy at 0 K (kcal/mol): -1826.8788743711
Atomization energy at 298.15 K (kcal/mol): -1838.514773758
Atomization enthalpy at 298.15 K (kcal/mol): -1849.183681776
Atomization free energy at 298.15 K (kcal/mol): -1697.563702178