Molecule SMILES: CC(=O)C(C)(O)C#N
Rotational constants A, B, C (GHz): 2.67004, 1.76365, 1.52345
Dipole moment mu (Debye): 4.119
Isotropic polarizability alpha (Bohr^3): 61.84
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 911.9746
Zero-point vibrational energy (Hartree): 0.114811
Internal energy at 0 K (Hartree): -399.825859
Internal energy at 298.15 K (Hartree): -399.816594
Enthalpy at 298.15 K (Hartree): -399.815649
Free energy at 298.15 K (Hartree): -399.860374
Heat capacity at 298.15 K (cal/mol K): 32.256
Atomization energy at 0 K (kcal/mol): -1491.632191121
Atomization energy at 298.15 K (kcal/mol): -1499.149748941
Atomization enthalpy at 298.15 K (kcal/mol): -1507.446672939
Atomization free energy at 298.15 K (kcal/mol): -1392.655196551