Molecule SMILES: CCOc1ccc([nH]1)C
Rotational constants A, B, C (GHz): 4.71127, 0.88151, 0.80022
Dipole moment mu (Debye): 1.1288
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.1709
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1507.3296
Zero-point vibrational energy (Hartree): 0.17062
Internal energy at 0 K (Hartree): -403.187061
Internal energy at 298.15 K (Hartree): -403.177477
Enthalpy at 298.15 K (Hartree): -403.176533
Free energy at 298.15 K (Hartree): -403.221919
Heat capacity at 298.15 K (cal/mol K): 35.12
Atomization energy at 0 K (kcal/mol): -1950.4322589261
Atomization energy at 298.15 K (kcal/mol): -1962.193660113
Atomization enthalpy at 298.15 K (kcal/mol): -1973.455564136
Atomization free energy at 298.15 K (kcal/mol): -1816.057481666