Molecule SMILES: CC(CO)C(=O)CC#N
Rotational constants A, B, C (GHz): 3.17585, 0.90843, 0.77888
Dipole moment mu (Debye): 3.9074
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1450.0196
Zero-point vibrational energy (Hartree): 0.144784
Internal energy at 0 K (Hartree): -439.1097
Internal energy at 298.15 K (Hartree): -439.099324
Enthalpy at 298.15 K (Hartree): -439.09838
Free energy at 298.15 K (Hartree): -439.14635
Heat capacity at 298.15 K (cal/mol K): 35.673
Atomization energy at 0 K (kcal/mol): -1765.554302328
Atomization energy at 298.15 K (kcal/mol): -1775.04098339
Atomization enthalpy at 298.15 K (kcal/mol): -1785.116895403
Atomization free energy at 298.15 K (kcal/mol): -1645.418959296