Molecule SMILES: C#CC(=O)n1nccn1
Rotational constants A, B, C (GHz): 3.76925, 1.36631, 1.0028
Dipole moment mu (Debye): 3.3885
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.29
LUMO energy (Hartree): -0.0838
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1073.4169
Zero-point vibrational energy (Hartree): 0.077799
Internal energy at 0 K (Hartree): -431.642377
Internal energy at 298.15 K (Hartree): -431.635072
Enthalpy at 298.15 K (Hartree): -431.634128
Free energy at 298.15 K (Hartree): -431.674804
Heat capacity at 298.15 K (cal/mol K): 26.041
Atomization energy at 0 K (kcal/mol): -1312.457663824
Atomization energy at 298.15 K (kcal/mol): -1318.539481052
Atomization enthalpy at 298.15 K (kcal/mol): -1325.057417035
Atomization free energy at 298.15 K (kcal/mol): -1229.4250454351