Molecule SMILES: OCC(CCC#N)C#N
Rotational constants A, B, C (GHz): 3.32845, 0.74061, 0.63067
Dipole moment mu (Debye): 2.8261
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.298
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1676.0834
Zero-point vibrational energy (Hartree): 0.135094
Internal energy at 0 K (Hartree): -418.034142
Internal energy at 298.15 K (Hartree): -418.024257
Enthalpy at 298.15 K (Hartree): -418.023313
Free energy at 298.15 K (Hartree): -418.070066
Heat capacity at 298.15 K (cal/mol K): 33.893
Atomization energy at 0 K (kcal/mol): -1706.212658725
Atomization energy at 298.15 K (kcal/mol): -1715.1188939621
Atomization enthalpy at 298.15 K (kcal/mol): -1724.60180997
Atomization free energy at 298.15 K (kcal/mol): -1592.2551417981