Molecule SMILES: CC#CC(O)C(C)C#N
Rotational constants A, B, C (GHz): 3.47685, 0.82038, 0.6887
Dipole moment mu (Debye): 5.9629
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1616.6047
Zero-point vibrational energy (Hartree): 0.144417
Internal energy at 0 K (Hartree): -401.938649
Internal energy at 298.15 K (Hartree): -401.927748
Enthalpy at 298.15 K (Hartree): -401.926804
Free energy at 298.15 K (Hartree): -401.976188
Heat capacity at 298.15 K (cal/mol K): 37.08
Atomization energy at 0 K (kcal/mol): -1794.8941131321
Atomization energy at 298.15 K (kcal/mol): -1804.051979478
Atomization enthalpy at 298.15 K (kcal/mol): -1814.127891491
Atomization free energy at 298.15 K (kcal/mol): -1675.572649273