Molecule SMILES: CCC(OC)C#N
Rotational constants A, B, C (GHz): 3.28303, 2.10888, 1.3627
Dipole moment mu (Debye): 3.3389
Isotropic polarizability alpha (Bohr^3): 61.7
HOMO energy (Hartree): -0.2858
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 893.1407
Zero-point vibrational energy (Hartree): 0.135096
Internal energy at 0 K (Hartree): -325.784144
Internal energy at 298.15 K (Hartree): -325.77574
Enthalpy at 298.15 K (Hartree): -325.774796
Free energy at 298.15 K (Hartree): -325.816962
Heat capacity at 298.15 K (cal/mol K): 28.68
Atomization energy at 0 K (kcal/mol): -1505.6369369831
Atomization energy at 298.15 K (kcal/mol): -1514.583332796
Atomization enthalpy at 298.15 K (kcal/mol): -1523.474507817
Atomization free energy at 298.15 K (kcal/mol): -1401.607239945