Molecule SMILES: c1c(c2c([nH]1)OCO2)O
Rotational constants A, B, C (GHz): 3.24345, 1.62072, 1.09382
Dipole moment mu (Debye): 1.5301
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.1738
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1012.4764
Zero-point vibrational energy (Hartree): 0.102014
Internal energy at 0 K (Hartree): -473.80458
Internal energy at 298.15 K (Hartree): -473.797025
Enthalpy at 298.15 K (Hartree): -473.796081
Free energy at 298.15 K (Hartree): -473.836411
Heat capacity at 298.15 K (cal/mol K): 28.402
Atomization energy at 0 K (kcal/mol): -1438.098143313
Atomization energy at 298.15 K (kcal/mol): -1445.8001887791
Atomization enthalpy at 298.15 K (kcal/mol): -1453.504116772
Atomization free energy at 298.15 K (kcal/mol): -1341.424734282