Molecule SMILES: CC1C(O)C1C#CC#N
Rotational constants A, B, C (GHz): 3.35057, 0.80558, 0.77133
Dipole moment mu (Debye): 5.5306
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1501.399
Zero-point vibrational energy (Hartree): 0.122917
Internal energy at 0 K (Hartree): -400.723371
Internal energy at 298.15 K (Hartree): -400.714055
Enthalpy at 298.15 K (Hartree): -400.713111
Free energy at 298.15 K (Hartree): -400.758031
Heat capacity at 298.15 K (cal/mol K): 33.171
Atomization energy at 0 K (kcal/mol): -1660.1478505441
Atomization energy at 298.15 K (kcal/mol): -1668.523213167
Atomization enthalpy at 298.15 K (kcal/mol): -1677.41313317
Atomization free energy at 298.15 K (kcal/mol): -1552.390750046