Molecule SMILES: COC(=O)C#CC#N
Rotational constants A, B, C (GHz): 8.89944, 0.80513, 0.74179
Dipole moment mu (Debye): 4.3662
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.3021
LUMO energy (Hartree): -0.0963
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1396.0824
Zero-point vibrational energy (Hartree): 0.070846
Internal energy at 0 K (Hartree): -397.40396
Internal energy at 298.15 K (Hartree): -397.395895
Enthalpy at 298.15 K (Hartree): -397.394951
Free energy at 298.15 K (Hartree): -397.437314
Heat capacity at 298.15 K (cal/mol K): 26.29
Atomization energy at 0 K (kcal/mol): -1227.572011358
Atomization energy at 298.15 K (kcal/mol): -1232.288369002
Atomization enthalpy at 298.15 K (kcal/mol): -1238.213936489
Atomization free energy at 298.15 K (kcal/mol): -1154.608402383