Molecule SMILES: CC(O)(CC1CN1)C#N
Rotational constants A, B, C (GHz): 3.34633, 0.97437, 0.92698
Dipole moment mu (Debye): 2.1962
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1329.8137
Zero-point vibrational energy (Hartree): 0.158012
Internal energy at 0 K (Hartree): -419.188431
Internal energy at 298.15 K (Hartree): -419.178747
Enthalpy at 298.15 K (Hartree): -419.177803
Free energy at 298.15 K (Hartree): -419.223101
Heat capacity at 298.15 K (cal/mol K): 35.608
Atomization energy at 0 K (kcal/mol): -1802.687774912
Atomization energy at 298.15 K (kcal/mol): -1813.4972449461
Atomization enthalpy at 298.15 K (kcal/mol): -1824.166152964
Atomization free energy at 298.15 K (kcal/mol): -1674.572399927