Molecule SMILES: CCC(=O)C(O)CC#N
Rotational constants A, B, C (GHz): 3.534, 0.8262, 0.69997
Dipole moment mu (Debye): 5.3569
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1578.9833
Zero-point vibrational energy (Hartree): 0.144886
Internal energy at 0 K (Hartree): -439.121033
Internal energy at 298.15 K (Hartree): -439.110884
Enthalpy at 298.15 K (Hartree): -439.10994
Free energy at 298.15 K (Hartree): -439.157429
Heat capacity at 298.15 K (cal/mol K): 35.213
Atomization energy at 0 K (kcal/mol): -1772.6658618251
Atomization energy at 298.15 K (kcal/mol): -1782.29498743
Atomization enthalpy at 298.15 K (kcal/mol): -1792.370899443
Atomization free energy at 298.15 K (kcal/mol): -1652.371131507