Molecule SMILES: COc1c(con1)C#C
Rotational constants A, B, C (GHz): 2.34601, 1.56362, 0.94386
Dipole moment mu (Debye): 1.1683
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1169.2387
Zero-point vibrational energy (Hartree): 0.099841
Internal energy at 0 K (Hartree): -436.639503
Internal energy at 298.15 K (Hartree): -436.631357
Enthalpy at 298.15 K (Hartree): -436.630413
Free energy at 298.15 K (Hartree): -436.672476
Heat capacity at 298.15 K (cal/mol K): 29.572
Atomization energy at 0 K (kcal/mol): -1471.186692883
Atomization energy at 298.15 K (kcal/mol): -1478.518508039
Atomization enthalpy at 298.15 K (kcal/mol): -1486.222436032
Atomization free energy at 298.15 K (kcal/mol): -1375.485922802