Molecule SMILES: OCC1NCC1C#N
Rotational constants A, B, C (GHz): 3.0239, 1.63657, 1.19067
Dipole moment mu (Debye): 4.5749
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 994.7059
Zero-point vibrational energy (Hartree): 0.131833
Internal energy at 0 K (Hartree): -379.902219
Internal energy at 298.15 K (Hartree): -379.894242
Enthalpy at 298.15 K (Hartree): -379.893298
Free energy at 298.15 K (Hartree): -379.935455
Heat capacity at 298.15 K (cal/mol K): 28.364
Atomization energy at 0 K (kcal/mol): -1527.277839866
Atomization energy at 298.15 K (kcal/mol): -1536.4921820221
Atomization enthalpy at 298.15 K (kcal/mol): -1545.382729534
Atomization free energy at 298.15 K (kcal/mol): -1420.760697152