Molecule SMILES: CC(=O)C(O)(CO)C#N
Rotational constants A, B, C (GHz): 2.09634, 1.34915, 1.17861
Dipole moment mu (Debye): 3.2012
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1140.3829
Zero-point vibrational energy (Hartree): 0.120608
Internal energy at 0 K (Hartree): -475.040673
Internal energy at 298.15 K (Hartree): -475.030682
Enthalpy at 298.15 K (Hartree): -475.029738
Free energy at 298.15 K (Hartree): -475.076611
Heat capacity at 298.15 K (cal/mol K): 35.022
Atomization energy at 0 K (kcal/mol): -1585.9060057361
Atomization energy at 298.15 K (kcal/mol): -1593.8565447661
Atomization enthalpy at 298.15 K (kcal/mol): -1602.7464647691
Atomization free energy at 298.15 K (kcal/mol): -1478.438814396