Molecule SMILES: C#CC(=O)n1ccnn1
Rotational constants A, B, C (GHz): 3.73272, 1.3471, 0.98987
Dipole moment mu (Debye): 0.8339
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.0903
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1081.2498
Zero-point vibrational energy (Hartree): 0.077297
Internal energy at 0 K (Hartree): -431.639644
Internal energy at 298.15 K (Hartree): -431.632278
Enthalpy at 298.15 K (Hartree): -431.631334
Free energy at 298.15 K (Hartree): -431.672088
Heat capacity at 298.15 K (cal/mol K): 26.322
Atomization energy at 0 K (kcal/mol): -1310.742681727
Atomization energy at 298.15 K (kcal/mol): -1316.7862209061
Atomization enthalpy at 298.15 K (kcal/mol): -1323.304156889
Atomization free energy at 298.15 K (kcal/mol): -1227.720730991