Molecule SMILES: COc1cccoc1=O
Rotational constants A, B, C (GHz): 2.77955, 1.54756, 1.00042
Dipole moment mu (Debye): 5.0459
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1122.5288
Zero-point vibrational energy (Hartree): 0.112982
Internal energy at 0 K (Hartree): -457.80838
Internal energy at 298.15 K (Hartree): -457.800692
Enthalpy at 298.15 K (Hartree): -457.799748
Free energy at 298.15 K (Hartree): -457.84076
Heat capacity at 298.15 K (cal/mol K): 28.651
Atomization energy at 0 K (kcal/mol): -1589.0868488571
Atomization energy at 298.15 K (kcal/mol): -1597.5946158791
Atomization enthalpy at 298.15 K (kcal/mol): -1605.8915398771
Atomization free energy at 298.15 K (kcal/mol): -1486.3805683