Molecule SMILES: C#CC(=O)c1[nH]ccn1
Rotational constants A, B, C (GHz): 3.79993, 1.25421, 0.94297
Dipole moment mu (Debye): 2.2934
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0772
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1143.9694
Zero-point vibrational energy (Hartree): 0.090151
Internal energy at 0 K (Hartree): -415.627343
Internal energy at 298.15 K (Hartree): -415.61983
Enthalpy at 298.15 K (Hartree): -415.618886
Free energy at 298.15 K (Hartree): -415.659808
Heat capacity at 298.15 K (cal/mol K): 27.437
Atomization energy at 0 K (kcal/mol): -1451.627864862
Atomization energy at 298.15 K (kcal/mol): -1458.468340471
Atomization enthalpy at 298.15 K (kcal/mol): -1465.579272459
Atomization free energy at 298.15 K (kcal/mol): -1362.2417178481