Molecule SMILES: Cc1c2c(cco2)[nH]n1
Rotational constants A, B, C (GHz): 3.38057, 1.66067, 1.12136
Dipole moment mu (Debye): 2.1408
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1023.766
Zero-point vibrational energy (Hartree): 0.115432
Internal energy at 0 K (Hartree): -416.832686
Internal energy at 298.15 K (Hartree): -416.825536
Enthalpy at 298.15 K (Hartree): -416.824592
Free energy at 298.15 K (Hartree): -416.864265
Heat capacity at 298.15 K (cal/mol K): 27.304
Atomization energy at 0 K (kcal/mol): -1580.139825535
Atomization energy at 298.15 K (kcal/mol): -1588.985192399
Atomization enthalpy at 298.15 K (kcal/mol): -1597.282116397
Atomization free energy at 298.15 K (kcal/mol): -1476.826743775