Molecule SMILES: c1c(c([nH]n1)O)OC=O
Rotational constants A, B, C (GHz): 3.39935, 1.12898, 0.87595
Dipole moment mu (Debye): 2.6374
Isotropic polarizability alpha (Bohr^3): 61.64
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1211.327
Zero-point vibrational energy (Hartree): 0.089448
Internal energy at 0 K (Hartree): -489.906268
Internal energy at 298.15 K (Hartree): -489.898327
Enthalpy at 298.15 K (Hartree): -489.897383
Free energy at 298.15 K (Hartree): -489.939645
Heat capacity at 298.15 K (cal/mol K): 28.087
Atomization energy at 0 K (kcal/mol): -1353.3041071611
Atomization energy at 298.15 K (kcal/mol): -1359.8747539
Atomization enthalpy at 298.15 K (kcal/mol): -1366.985685888
Atomization free energy at 298.15 K (kcal/mol): -1263.978201011