Molecule SMILES: C#CC(=O)n1cncn1
Rotational constants A, B, C (GHz): 3.81334, 1.33055, 0.98638
Dipole moment mu (Debye): 1.9921
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2898
LUMO energy (Hartree): -0.0881
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1082.5965
Zero-point vibrational energy (Hartree): 0.078174
Internal energy at 0 K (Hartree): -431.66605
Internal energy at 298.15 K (Hartree): -431.658744
Enthalpy at 298.15 K (Hartree): -431.657799
Free energy at 298.15 K (Hartree): -431.698475
Heat capacity at 298.15 K (cal/mol K): 25.927
Atomization energy at 0 K (kcal/mol): -1327.312684381
Atomization energy at 298.15 K (kcal/mol): -1333.3938741001
Atomization enthalpy at 298.15 K (kcal/mol): -1339.911182574
Atomization free energy at 298.15 K (kcal/mol): -1244.278810974