Molecule SMILES: C#Cc1cc(=O)cn[nH]1
Rotational constants A, B, C (GHz): 3.70882, 1.22639, 0.92163
Dipole moment mu (Debye): 5.3711
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1159.2957
Zero-point vibrational energy (Hartree): 0.090241
Internal energy at 0 K (Hartree): -415.59976
Internal energy at 298.15 K (Hartree): -415.59238
Enthalpy at 298.15 K (Hartree): -415.591436
Free energy at 298.15 K (Hartree): -415.631718
Heat capacity at 298.15 K (cal/mol K): 27.857
Atomization energy at 0 K (kcal/mol): -1434.319284115
Atomization energy at 298.15 K (kcal/mol): -1441.243218421
Atomization enthalpy at 298.15 K (kcal/mol): -1448.354150409
Atomization free energy at 298.15 K (kcal/mol): -1344.614990038