Molecule SMILES: C#CCOc1nc[nH]n1
Rotational constants A, B, C (GHz): 7.68932, 0.81641, 0.74144
Dipole moment mu (Debye): 3.2876
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1426.9513
Zero-point vibrational energy (Hartree): 0.101495
Internal energy at 0 K (Hartree): -432.841723
Internal energy at 298.15 K (Hartree): -432.833755
Enthalpy at 298.15 K (Hartree): -432.832811
Free energy at 298.15 K (Hartree): -432.87513
Heat capacity at 298.15 K (cal/mol K): 28.49
Atomization energy at 0 K (kcal/mol): -1437.206453024
Atomization energy at 298.15 K (kcal/mol): -1444.649337273
Atomization enthalpy at 298.15 K (kcal/mol): -1452.353265266
Atomization free energy at 298.15 K (kcal/mol): -1341.417831683