Molecule SMILES: Cn1c2c(cco2)cn1
Rotational constants A, B, C (GHz): 3.41847, 1.72923, 1.15691
Dipole moment mu (Debye): 1.6743
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 996.72
Zero-point vibrational energy (Hartree): 0.115415
Internal energy at 0 K (Hartree): -416.822899
Internal energy at 298.15 K (Hartree): -416.81575
Enthalpy at 298.15 K (Hartree): -416.814806
Free energy at 298.15 K (Hartree): -416.855134
Heat capacity at 298.15 K (cal/mol K): 26.56
Atomization energy at 0 K (kcal/mol): -1573.998394952
Atomization energy at 298.15 K (kcal/mol): -1582.844389325
Atomization enthalpy at 298.15 K (kcal/mol): -1591.141313323
Atomization free energy at 298.15 K (kcal/mol): -1471.096959096