Molecule SMILES: CC(O)C#CC#N
Rotational constants A, B, C (GHz): 8.33036, 1.09416, 1.00262
Dipole moment mu (Debye): 4.2762
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2903
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1082.9616
Zero-point vibrational energy (Hartree): 0.088846
Internal energy at 0 K (Hartree): -323.360471
Internal energy at 298.15 K (Hartree): -323.352878
Enthalpy at 298.15 K (Hartree): -323.351934
Free energy at 298.15 K (Hartree): -323.392392
Heat capacity at 298.15 K (cal/mol K): 26.035
Atomization energy at 0 K (kcal/mol): -1240.4635562541
Atomization energy at 298.15 K (kcal/mol): -1246.36465089
Atomization enthalpy at 298.15 K (kcal/mol): -1252.883841891
Atomization free energy at 298.15 K (kcal/mol): -1162.612907187