Molecule SMILES: COc1cc[nH]c1C#C
Rotational constants A, B, C (GHz): 2.29319, 1.54791, 0.9296
Dipole moment mu (Debye): 1.957
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.1843
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1214.762
Zero-point vibrational energy (Hartree): 0.123848
Internal energy at 0 K (Hartree): -400.742173
Internal energy at 298.15 K (Hartree): -400.733479
Enthalpy at 298.15 K (Hartree): -400.732535
Free energy at 298.15 K (Hartree): -400.775589
Heat capacity at 298.15 K (cal/mol K): 32.317
Atomization energy at 0 K (kcal/mol): -1671.946274762
Atomization energy at 298.15 K (kcal/mol): -1680.711947983
Atomization enthalpy at 298.15 K (kcal/mol): -1689.601867986
Atomization free energy at 298.15 K (kcal/mol): -1563.408553068