Molecule SMILES: CC(O)CC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.43839, 1.21045, 0.90776
Dipole moment mu (Debye): 5.7614
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1321.0265
Zero-point vibrational energy (Hartree): 0.157689
Internal energy at 0 K (Hartree): -419.189846
Internal energy at 298.15 K (Hartree): -419.179997
Enthalpy at 298.15 K (Hartree): -419.179053
Free energy at 298.15 K (Hartree): -419.225185
Heat capacity at 298.15 K (cal/mol K): 35.679
Atomization energy at 0 K (kcal/mol): -1803.5757001471
Atomization energy at 298.15 K (kcal/mol): -1814.2816311961
Atomization enthalpy at 298.15 K (kcal/mol): -1824.950539214
Atomization free energy at 298.15 K (kcal/mol): -1675.8801286831