Molecule SMILES: COc1cc(no1)C#C
Rotational constants A, B, C (GHz): 7.26602, 0.89393, 0.80004
Dipole moment mu (Debye): 2.4057
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1355.9728
Zero-point vibrational energy (Hartree): 0.09945
Internal energy at 0 K (Hartree): -436.637334
Internal energy at 298.15 K (Hartree): -436.629057
Enthalpy at 298.15 K (Hartree): -436.628113
Free energy at 298.15 K (Hartree): -436.670593
Heat capacity at 298.15 K (cal/mol K): 29.68
Atomization energy at 0 K (kcal/mol): -1469.8256258621
Atomization energy at 298.15 K (kcal/mol): -1477.0752373391
Atomization enthalpy at 298.15 K (kcal/mol): -1484.779165332
Atomization free energy at 298.15 K (kcal/mol): -1374.304323355