Molecule SMILES: C#Cc1ccc(cc1)O
Rotational constants A, B, C (GHz): 5.66489, 0.98619, 0.83996
Dipole moment mu (Debye): 1.6706
Isotropic polarizability alpha (Bohr^3): 87.77
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1288.0188
Zero-point vibrational energy (Hartree): 0.113351
Internal energy at 0 K (Hartree): -383.53102
Internal energy at 298.15 K (Hartree): -383.523377
Enthalpy at 298.15 K (Hartree): -383.522433
Free energy at 298.15 K (Hartree): -383.562909
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1688.3926581431
Atomization energy at 298.15 K (kcal/mol): -1696.929918088
Atomization enthalpy at 298.15 K (kcal/mol): -1705.226842086
Atomization free energy at 298.15 K (kcal/mol): -1585.8903180111