Molecule SMILES: CC(=O)C(O)(C#C)C#N
Rotational constants A, B, C (GHz): 1.85652, 1.59288, 1.25091
Dipole moment mu (Debye): 5.3052
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1079.0014
Zero-point vibrational energy (Hartree): 0.095671
Internal energy at 0 K (Hartree): -436.660089
Internal energy at 298.15 K (Hartree): -436.650182
Enthalpy at 298.15 K (Hartree): -436.649238
Free energy at 298.15 K (Hartree): -436.695175
Heat capacity at 298.15 K (cal/mol K): 34.564
Atomization energy at 0 K (kcal/mol): -1484.1045931571
Atomization energy at 298.15 K (kcal/mol): -1490.331364964
Atomization enthalpy at 298.15 K (kcal/mol): -1498.0352929571
Atomization free energy at 298.15 K (kcal/mol): -1389.729749593