Molecule SMILES: COc1ccc([nH]1)C#C
Rotational constants A, B, C (GHz): 5.94983, 0.89648, 0.78297
Dipole moment mu (Debye): 2.1737
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1409.3054
Zero-point vibrational energy (Hartree): 0.123865
Internal energy at 0 K (Hartree): -400.74708
Internal energy at 298.15 K (Hartree): -400.738384
Enthalpy at 298.15 K (Hartree): -400.73744
Free energy at 298.15 K (Hartree): -400.780426
Heat capacity at 298.15 K (cal/mol K): 32.299
Atomization energy at 0 K (kcal/mol): -1675.025461425
Atomization energy at 298.15 K (kcal/mol): -1683.7898796281
Atomization enthalpy at 298.15 K (kcal/mol): -1692.679799631
Atomization free energy at 298.15 K (kcal/mol): -1566.443814101