Molecule SMILES: CC(O)(C#N)C(=O)C#C
Rotational constants A, B, C (GHz): 2.0803, 1.45446, 1.22377
Dipole moment mu (Debye): 3.1044
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): -0.0909
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1083.0467
Zero-point vibrational energy (Hartree): 0.096347
Internal energy at 0 K (Hartree): -436.664906
Internal energy at 298.15 K (Hartree): -436.655158
Enthalpy at 298.15 K (Hartree): -436.654214
Free energy at 298.15 K (Hartree): -436.699983
Heat capacity at 298.15 K (cal/mol K): 34.109
Atomization energy at 0 K (kcal/mol): -1487.12730401
Atomization energy at 298.15 K (kcal/mol): -1493.453849748
Atomization enthalpy at 298.15 K (kcal/mol): -1501.157777741
Atomization free energy at 298.15 K (kcal/mol): -1392.746812865