Molecule SMILES: C(CC#N)C#CC=O
Rotational constants A, B, C (GHz): 19.05494, 0.58415, 0.57076
Dipole moment mu (Debye): 1.8795
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.0746
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1760.8843
Zero-point vibrational energy (Hartree): 0.093576
Internal energy at 0 K (Hartree): -361.454917
Internal energy at 298.15 K (Hartree): -361.446212
Enthalpy at 298.15 K (Hartree): -361.445268
Free energy at 298.15 K (Hartree): -361.490074
Heat capacity at 298.15 K (cal/mol K): 27.927
Atomization energy at 0 K (kcal/mol): -1395.8812203201
Atomization energy at 298.15 K (kcal/mol): -1401.9737052011
Atomization enthalpy at 298.15 K (kcal/mol): -1409.085264698
Atomization free energy at 298.15 K (kcal/mol): -1310.934071972