Molecule SMILES: CC#Cc1cocc1C
Rotational constants A, B, C (GHz): 3.39564, 0.96316, 0.75739
Dipole moment mu (Debye): 1.1073
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1484.9819
Zero-point vibrational energy (Hartree): 0.134926
Internal energy at 0 K (Hartree): -384.707983
Internal energy at 298.15 K (Hartree): -384.698647
Enthalpy at 298.15 K (Hartree): -384.697703
Free energy at 298.15 K (Hartree): -384.744452
Heat capacity at 298.15 K (cal/mol K): 32.556
Atomization energy at 0 K (kcal/mol): -1799.0959133961
Atomization energy at 298.15 K (kcal/mol): -1808.3479060921
Atomization enthalpy at 298.15 K (kcal/mol): -1817.8308221
Atomization free energy at 298.15 K (kcal/mol): -1686.0966027121