Molecule SMILES: OCCCC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.79137, 0.82404, 0.70247
Dipole moment mu (Debye): 5.8564
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1614.3992
Zero-point vibrational energy (Hartree): 0.158376
Internal energy at 0 K (Hartree): -419.185167
Internal energy at 298.15 K (Hartree): -419.175278
Enthalpy at 298.15 K (Hartree): -419.174334
Free energy at 298.15 K (Hartree): -419.221005
Heat capacity at 298.15 K (cal/mol K): 34.928
Atomization energy at 0 K (kcal/mol): -1800.639585536
Atomization energy at 298.15 K (kcal/mol): -1811.3204162251
Atomization enthalpy at 298.15 K (kcal/mol): -1821.989324243
Atomization free energy at 298.15 K (kcal/mol): -1673.2571410631