Molecule SMILES: C(CC#N)CC(=O)CO
Rotational constants A, B, C (GHz): 6.88244, 0.52153, 0.49199
Dipole moment mu (Debye): 6.8236
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 2100.9164
Zero-point vibrational energy (Hartree): 0.144579
Internal energy at 0 K (Hartree): -439.109566
Internal energy at 298.15 K (Hartree): -439.09905
Enthalpy at 298.15 K (Hartree): -439.098106
Free energy at 298.15 K (Hartree): -439.147356
Heat capacity at 298.15 K (cal/mol K): 35.179
Atomization energy at 0 K (kcal/mol): -1765.470216122
Atomization energy at 298.15 K (kcal/mol): -1774.869045924
Atomization enthalpy at 298.15 K (kcal/mol): -1784.944957937
Atomization free energy at 298.15 K (kcal/mol): -1646.05023335