Molecule SMILES: CC(C)(C=O)C#N
Rotational constants A, B, C (GHz): 3.62044, 2.08234, 1.88533
Dipole moment mu (Debye): 2.9908
Isotropic polarizability alpha (Bohr^3): 58.2
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 745.6848
Zero-point vibrational energy (Hartree): 0.110848
Internal energy at 0 K (Hartree): -324.605178
Internal energy at 298.15 K (Hartree): -324.597169
Enthalpy at 298.15 K (Hartree): -324.596225
Free energy at 298.15 K (Hartree): -324.637255
Heat capacity at 298.15 K (cal/mol K): 27.643
Atomization energy at 0 K (kcal/mol): -1393.6767812031
Atomization energy at 298.15 K (kcal/mol): -1401.0939375831
Atomization enthalpy at 298.15 K (kcal/mol): -1408.799120594
Atomization free energy at 298.15 K (kcal/mol): -1302.553061768