Molecule SMILES: CC(O)C(C)(C=O)C#N
Rotational constants A, B, C (GHz): 1.81612, 1.61656, 1.15274
Dipole moment mu (Debye): 3.7298
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1147.3686
Zero-point vibrational energy (Hartree): 0.143696
Internal energy at 0 K (Hartree): -439.104361
Internal energy at 298.15 K (Hartree): -439.093912
Enthalpy at 298.15 K (Hartree): -439.092968
Free energy at 298.15 K (Hartree): -439.139549
Heat capacity at 298.15 K (cal/mol K): 36.951
Atomization energy at 0 K (kcal/mol): -1762.2040317771
Atomization energy at 298.15 K (kcal/mol): -1771.6449046821
Atomization enthalpy at 298.15 K (kcal/mol): -1781.720816695
Atomization free energy at 298.15 K (kcal/mol): -1641.1512705871