Molecule SMILES: C#Cc1cnc(cn1)O
Rotational constants A, B, C (GHz): 6.00187, 1.04195, 0.88782
Dipole moment mu (Debye): 1.5187
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1202.7358
Zero-point vibrational energy (Hartree): 0.090195
Internal energy at 0 K (Hartree): -415.6319
Internal energy at 298.15 K (Hartree): -415.624692
Enthalpy at 298.15 K (Hartree): -415.623748
Free energy at 298.15 K (Hartree): -415.663596
Heat capacity at 298.15 K (cal/mol K): 27.528
Atomization energy at 0 K (kcal/mol): -1454.487423375
Atomization energy at 298.15 K (kcal/mol): -1461.519289229
Atomization enthalpy at 298.15 K (kcal/mol): -1468.630221217
Atomization free energy at 298.15 K (kcal/mol): -1364.61872194