Molecule SMILES: CC(CO)CC(C)C#N
Rotational constants A, B, C (GHz): 3.37699, 0.69662, 0.66668
Dipole moment mu (Debye): 3.805
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1753.5253
Zero-point vibrational energy (Hartree): 0.192147
Internal energy at 0 K (Hartree): -404.369
Internal energy at 298.15 K (Hartree): -404.357903
Enthalpy at 298.15 K (Hartree): -404.356959
Free energy at 298.15 K (Hartree): -404.405849
Heat capacity at 298.15 K (cal/mol K): 39.339
Atomization energy at 0 K (kcal/mol): -2064.2579989631
Atomization energy at 298.15 K (kcal/mol): -2076.8470845211
Atomization enthalpy at 298.15 K (kcal/mol): -2089.294980554
Atomization free energy at 298.15 K (kcal/mol): -1917.76163035