Molecule SMILES: CCOc1ccccc1
Rotational constants A, B, C (GHz): 4.88886, 0.92017, 0.78201
Dipole moment mu (Debye): 1.2966
Isotropic polarizability alpha (Bohr^3): 87.35
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1471.5134
Zero-point vibrational energy (Hartree): 0.160843
Internal energy at 0 K (Hartree): -385.958759
Internal energy at 298.15 K (Hartree): -385.950484
Enthalpy at 298.15 K (Hartree): -385.949539
Free energy at 298.15 K (Hartree): -385.992049
Heat capacity at 298.15 K (cal/mol K): 31.428
Atomization energy at 0 K (kcal/mol): -1956.117490466
Atomization energy at 298.15 K (kcal/mol): -1967.812375699
Atomization enthalpy at 298.15 K (kcal/mol): -1978.480656208
Atomization free energy at 298.15 K (kcal/mol): -1827.752366899