Molecule SMILES: COc1coc(n1)C#C
Rotational constants A, B, C (GHz): 4.25746, 1.05142, 0.8477
Dipole moment mu (Debye): 0.2095
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1284.8309
Zero-point vibrational energy (Hartree): 0.09988
Internal energy at 0 K (Hartree): -436.670744
Internal energy at 298.15 K (Hartree): -436.662536
Enthalpy at 298.15 K (Hartree): -436.661592
Free energy at 298.15 K (Hartree): -436.704017
Heat capacity at 298.15 K (cal/mol K): 29.469
Atomization energy at 0 K (kcal/mol): -1490.7907015521
Atomization energy at 298.15 K (kcal/mol): -1498.08361115
Atomization enthalpy at 298.15 K (kcal/mol): -1505.787539143
Atomization free energy at 298.15 K (kcal/mol): -1395.2781841711