Molecule SMILES: c1c(c(n[nH]c1=O)O)O
Rotational constants A, B, C (GHz): 3.25338, 1.41948, 0.98828
Dipole moment mu (Debye): 4.6742
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1077.8496
Zero-point vibrational energy (Hartree): 0.090749
Internal energy at 0 K (Hartree): -489.930846
Internal energy at 298.15 K (Hartree): -489.92354
Enthalpy at 298.15 K (Hartree): -489.922596
Free energy at 298.15 K (Hartree): -489.962484
Heat capacity at 298.15 K (cal/mol K): 28.232
Atomization energy at 0 K (kcal/mol): -1368.727023363
Atomization energy at 298.15 K (kcal/mol): -1375.696138317
Atomization enthalpy at 298.15 K (kcal/mol): -1382.807070305
Atomization free energy at 298.15 K (kcal/mol): -1278.3098790621