Molecule SMILES: c1c([nH]nc1O)OC=O
Rotational constants A, B, C (GHz): 5.58317, 0.86625, 0.76398
Dipole moment mu (Debye): 1.8181
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1358.6725
Zero-point vibrational energy (Hartree): 0.089374
Internal energy at 0 K (Hartree): -489.915419
Internal energy at 298.15 K (Hartree): -489.90754
Enthalpy at 298.15 K (Hartree): -489.906596
Free energy at 298.15 K (Hartree): -489.948551
Heat capacity at 298.15 K (cal/mol K): 28.187
Atomization energy at 0 K (kcal/mol): -1359.04644202
Atomization energy at 298.15 K (kcal/mol): -1365.655994317
Atomization enthalpy at 298.15 K (kcal/mol): -1372.766926305
Atomization free energy at 298.15 K (kcal/mol): -1269.566796165