Molecule SMILES: OCC(=O)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.0179, 1.23543, 0.98673
Dipole moment mu (Debye): 2.8222
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.287
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1228.2308
Zero-point vibrational energy (Hartree): 0.097121
Internal energy at 0 K (Hartree): -436.66031
Internal energy at 298.15 K (Hartree): -436.650694
Enthalpy at 298.15 K (Hartree): -436.64975
Free energy at 298.15 K (Hartree): -436.695956
Heat capacity at 298.15 K (cal/mol K): 32.921
Atomization energy at 0 K (kcal/mol): -1484.2432726461
Atomization energy at 298.15 K (kcal/mol): -1490.652649572
Atomization enthalpy at 298.15 K (kcal/mol): -1498.356577565
Atomization free energy at 298.15 K (kcal/mol): -1390.2198341221