Molecule SMILES: OCCC1NCC1C#N
Rotational constants A, B, C (GHz): 2.55905, 0.97973, 0.77215
Dipole moment mu (Debye): 4.2914
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1471.8883
Zero-point vibrational energy (Hartree): 0.159825
Internal energy at 0 K (Hartree): -419.189696
Internal energy at 298.15 K (Hartree): -419.18028
Enthalpy at 298.15 K (Hartree): -419.179336
Free energy at 298.15 K (Hartree): -419.224824
Heat capacity at 298.15 K (cal/mol K): 33.581
Atomization energy at 0 K (kcal/mol): -1803.4815737971
Atomization energy at 298.15 K (kcal/mol): -1814.4592162431
Atomization enthalpy at 298.15 K (kcal/mol): -1825.128124261
Atomization free energy at 298.15 K (kcal/mol): -1675.6535979341