Molecule SMILES: CC(CO)(CC#N)C#N
Rotational constants A, B, C (GHz): 2.64838, 1.12336, 0.96602
Dipole moment mu (Debye): 4.6021
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.3019
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1249.0332
Zero-point vibrational energy (Hartree): 0.134195
Internal energy at 0 K (Hartree): -418.032919
Internal energy at 298.15 K (Hartree): -418.023037
Enthalpy at 298.15 K (Hartree): -418.022093
Free energy at 298.15 K (Hartree): -418.067813
Heat capacity at 298.15 K (cal/mol K): 34.966
Atomization energy at 0 K (kcal/mol): -1705.4452152181
Atomization energy at 298.15 K (kcal/mol): -1714.353332982
Atomization enthalpy at 298.15 K (kcal/mol): -1723.83624899
Atomization free energy at 298.15 K (kcal/mol): -1590.841364021