Molecule SMILES: OCCC(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.87222, 0.90546, 0.75596
Dipole moment mu (Debye): 1.8737
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1512.1733
Zero-point vibrational energy (Hartree): 0.159018
Internal energy at 0 K (Hartree): -419.184268
Internal energy at 298.15 K (Hartree): -419.174494
Enthalpy at 298.15 K (Hartree): -419.17355
Free energy at 298.15 K (Hartree): -419.219812
Heat capacity at 298.15 K (cal/mol K): 34.5
Atomization energy at 0 K (kcal/mol): -1800.075454945
Atomization energy at 298.15 K (kcal/mol): -1810.828449169
Atomization enthalpy at 298.15 K (kcal/mol): -1821.497357187
Atomization free energy at 298.15 K (kcal/mol): -1672.508522826