Molecule SMILES: c1c(c(cn1C=O)O)O
Rotational constants A, B, C (GHz): 3.76587, 1.11823, 0.86221
Dipole moment mu (Debye): 2.3174
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1226.7988
Zero-point vibrational energy (Hartree): 0.100621
Internal energy at 0 K (Hartree): -473.866783
Internal energy at 298.15 K (Hartree): -473.858613
Enthalpy at 298.15 K (Hartree): -473.857669
Free energy at 298.15 K (Hartree): -473.899402
Heat capacity at 298.15 K (cal/mol K): 30.325
Atomization energy at 0 K (kcal/mol): -1477.13108564
Atomization energy at 298.15 K (kcal/mol): -1484.447213071
Atomization enthalpy at 298.15 K (kcal/mol): -1492.151141064
Atomization free energy at 298.15 K (kcal/mol): -1380.952153701