Molecule SMILES: CC(O)C(CC#N)C=O
Rotational constants A, B, C (GHz): 2.82212, 1.00545, 0.89601
Dipole moment mu (Debye): 3.0169
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1343.9186
Zero-point vibrational energy (Hartree): 0.145332
Internal energy at 0 K (Hartree): -439.110916
Internal energy at 298.15 K (Hartree): -439.101046
Enthalpy at 298.15 K (Hartree): -439.100102
Free energy at 298.15 K (Hartree): -439.146196
Heat capacity at 298.15 K (cal/mol K): 34.907
Atomization energy at 0 K (kcal/mol): -1766.317353272
Atomization energy at 298.15 K (kcal/mol): -1776.121553888
Atomization enthalpy at 298.15 K (kcal/mol): -1786.197465901
Atomization free energy at 298.15 K (kcal/mol): -1645.32232291