Molecule SMILES: C#Cc1[nH]cc(n1)O
Rotational constants A, B, C (GHz): 6.68915, 1.36412, 1.13306
Dipole moment mu (Debye): 2.5517
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 960.1578
Zero-point vibrational energy (Hartree): 0.08457
Internal energy at 0 K (Hartree): -377.529309
Internal energy at 298.15 K (Hartree): -377.522448
Enthalpy at 298.15 K (Hartree): -377.521504
Free energy at 298.15 K (Hartree): -377.560112
Heat capacity at 298.15 K (cal/mol K): 26.095
Atomization energy at 0 K (kcal/mol): -1293.958698504
Atomization energy at 298.15 K (kcal/mol): -1300.319129728
Atomization enthalpy at 298.15 K (kcal/mol): -1306.83769322
Atomization free energy at 298.15 K (kcal/mol): -1212.656749937