Molecule SMILES: CC(O)(C#N)C(O)C#C
Rotational constants A, B, C (GHz): 2.68363, 1.24561, 1.06358
Dipole moment mu (Debye): 4.1452
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1155.2846
Zero-point vibrational energy (Hartree): 0.119704
Internal energy at 0 K (Hartree): -437.84969
Internal energy at 298.15 K (Hartree): -437.839429
Enthalpy at 298.15 K (Hartree): -437.838485
Free energy at 298.15 K (Hartree): -437.884463
Heat capacity at 298.15 K (cal/mol K): 36.916
Atomization energy at 0 K (kcal/mol): -1602.7383071521
Atomization energy at 298.15 K (kcal/mol): -1610.520046261
Atomization enthalpy at 298.15 K (kcal/mol): -1619.409966264
Atomization free energy at 298.15 K (kcal/mol): -1494.796091499