Molecule SMILES: COc1c[nH]c(n1)C#C
Rotational constants A, B, C (GHz): 4.11026, 1.04898, 0.84012
Dipole moment mu (Debye): 2.2689
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1307.0111
Zero-point vibrational energy (Hartree): 0.112508
Internal energy at 0 K (Hartree): -416.80593
Internal energy at 298.15 K (Hartree): -416.797511
Enthalpy at 298.15 K (Hartree): -416.796566
Free energy at 298.15 K (Hartree): -416.839199
Heat capacity at 298.15 K (cal/mol K): 30.838
Atomization energy at 0 K (kcal/mol): -1563.350194731
Atomization energy at 298.15 K (kcal/mol): -1571.3992526741
Atomization enthalpy at 298.15 K (kcal/mol): -1579.695549163
Atomization free energy at 298.15 K (kcal/mol): -1461.0976031811