Molecule SMILES: C#Cc1cc(=O)[nH]cn1
Rotational constants A, B, C (GHz): 3.76199, 1.22836, 0.926
Dipole moment mu (Debye): 2.1413
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0684
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1155.7501
Zero-point vibrational energy (Hartree): 0.090699
Internal energy at 0 K (Hartree): -415.643542
Internal energy at 298.15 K (Hartree): -415.636312
Enthalpy at 298.15 K (Hartree): -415.635368
Free energy at 298.15 K (Hartree): -415.675373
Heat capacity at 298.15 K (cal/mol K): 27.334
Atomization energy at 0 K (kcal/mol): -1461.792883153
Atomization energy at 298.15 K (kcal/mol): -1468.810943809
Atomization enthalpy at 298.15 K (kcal/mol): -1475.921875797
Atomization free energy at 298.15 K (kcal/mol): -1372.008895433