Molecule SMILES: C#CC(=O)n1cnnn1
Rotational constants A, B, C (GHz): 3.7989, 1.33844, 0.98973
Dipole moment mu (Debye): 3.3358
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.3049
LUMO energy (Hartree): -0.1061
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1063.295
Zero-point vibrational energy (Hartree): 0.065181
Internal energy at 0 K (Hartree): -447.677391
Internal energy at 298.15 K (Hartree): -447.670113
Enthalpy at 298.15 K (Hartree): -447.669169
Free energy at 298.15 K (Hartree): -447.709891
Heat capacity at 298.15 K (cal/mol K): 25.399
Atomization energy at 0 K (kcal/mol): -1185.825092606
Atomization energy at 298.15 K (kcal/mol): -1191.034672324
Atomization enthalpy at 298.15 K (kcal/mol): -1196.959612302
Atomization free energy at 298.15 K (kcal/mol): -1109.215656341