Molecule SMILES: CC(O)CCC(=O)C#N
Rotational constants A, B, C (GHz): 3.97219, 0.6806, 0.60711
Dipole moment mu (Debye): 5.077
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.0802
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1782.2348
Zero-point vibrational energy (Hartree): 0.144267
Internal energy at 0 K (Hartree): -439.110517
Internal energy at 298.15 K (Hartree): -439.100176
Enthalpy at 298.15 K (Hartree): -439.099232
Free energy at 298.15 K (Hartree): -439.147124
Heat capacity at 298.15 K (cal/mol K): 35.801
Atomization energy at 0 K (kcal/mol): -1766.0669771811
Atomization energy at 298.15 K (kcal/mol): -1775.5756210581
Atomization enthalpy at 298.15 K (kcal/mol): -1785.651533071
Atomization free energy at 298.15 K (kcal/mol): -1645.904651262