Molecule SMILES: COc1cc(c[nH]1)C#C
Rotational constants A, B, C (GHz): 4.36263, 0.96417, 0.79364
Dipole moment mu (Debye): 2.4576
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.1878
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1384.7411
Zero-point vibrational energy (Hartree): 0.123743
Internal energy at 0 K (Hartree): -400.744889
Internal energy at 298.15 K (Hartree): -400.736165
Enthalpy at 298.15 K (Hartree): -400.735221
Free energy at 298.15 K (Hartree): -400.778297
Heat capacity at 298.15 K (cal/mol K): 32.476
Atomization energy at 0 K (kcal/mol): -1673.6505892061
Atomization energy at 298.15 K (kcal/mol): -1682.3974371571
Atomization enthalpy at 298.15 K (kcal/mol): -1691.28735716
Atomization free energy at 298.15 K (kcal/mol): -1565.10784744