Molecule SMILES: Cc1cc2c([nH]1)cco2
Rotational constants A, B, C (GHz): 5.17083, 1.25395, 1.0156
Dipole moment mu (Debye): 2.5492
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.1791
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1132.8968
Zero-point vibrational energy (Hartree): 0.12651
Internal energy at 0 K (Hartree): -400.794236
Internal energy at 298.15 K (Hartree): -400.78679
Enthalpy at 298.15 K (Hartree): -400.785846
Free energy at 298.15 K (Hartree): -400.826035
Heat capacity at 298.15 K (cal/mol K): 28.758
Atomization energy at 0 K (kcal/mol): -1704.6162758291
Atomization energy at 298.15 K (kcal/mol): -1714.1650802821
Atomization enthalpy at 298.15 K (kcal/mol): -1723.055000285
Atomization free energy at 298.15 K (kcal/mol): -1595.0638720821