Molecule SMILES: C#CC(=O)n1cccn1
Rotational constants A, B, C (GHz): 3.72252, 1.33898, 0.98476
Dipole moment mu (Debye): 1.7248
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0726
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1103.445
Zero-point vibrational energy (Hartree): 0.089661
Internal energy at 0 K (Hartree): -415.608532
Internal energy at 298.15 K (Hartree): -415.601096
Enthalpy at 298.15 K (Hartree): -415.600152
Free energy at 298.15 K (Hartree): -415.640919
Heat capacity at 298.15 K (cal/mol K): 27.133
Atomization energy at 0 K (kcal/mol): -1439.8237930631
Atomization energy at 298.15 K (kcal/mol): -1446.712586865
Atomization enthalpy at 298.15 K (kcal/mol): -1453.823518853
Atomization free energy at 298.15 K (kcal/mol): -1350.388700347