Molecule SMILES: c1ccc2c(c1)CCO2
Rotational constants A, B, C (GHz): 3.67087, 1.55589, 1.11068
Dipole moment mu (Debye): 1.4899
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1058.59
Zero-point vibrational energy (Hartree): 0.140003
Internal energy at 0 K (Hartree): -384.771147
Internal energy at 298.15 K (Hartree): -384.764441
Enthalpy at 298.15 K (Hartree): -384.763496
Free energy at 298.15 K (Hartree): -384.802325
Heat capacity at 298.15 K (cal/mol K): 26.833
Atomization energy at 0 K (kcal/mol): -1838.731891872
Atomization energy at 298.15 K (kcal/mol): -1849.6342332381
Atomization enthalpy at 298.15 K (kcal/mol): -1859.116521737
Atomization free energy at 298.15 K (kcal/mol): -1722.4124310691