Molecule SMILES: C1CN1C(=O)C#CC=O
Rotational constants A, B, C (GHz): 3.83786, 0.76115, 0.66242
Dipole moment mu (Debye): 3.1779
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1606.7204
Zero-point vibrational energy (Hartree): 0.098721
Internal energy at 0 K (Hartree): -436.647262
Internal energy at 298.15 K (Hartree): -436.638219
Enthalpy at 298.15 K (Hartree): -436.637275
Free energy at 298.15 K (Hartree): -436.682948
Heat capacity at 298.15 K (cal/mol K): 29.876
Atomization energy at 0 K (kcal/mol): -1476.0555352141
Atomization energy at 298.15 K (kcal/mol): -1482.8244747971
Atomization enthalpy at 298.15 K (kcal/mol): -1490.52840279
Atomization free energy at 298.15 K (kcal/mol): -1382.0571970501