Molecule SMILES: c1c(cn(c1O)C=O)O
Rotational constants A, B, C (GHz): 2.60848, 1.39707, 0.9098
Dipole moment mu (Debye): 5.4388
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 1172.482
Zero-point vibrational energy (Hartree): 0.100309
Internal energy at 0 K (Hartree): -473.865983
Internal energy at 298.15 K (Hartree): -473.85766
Enthalpy at 298.15 K (Hartree): -473.856716
Free energy at 298.15 K (Hartree): -473.898787
Heat capacity at 298.15 K (cal/mol K): 30.599
Atomization energy at 0 K (kcal/mol): -1476.6290784401
Atomization energy at 298.15 K (kcal/mol): -1483.849196994
Atomization enthalpy at 298.15 K (kcal/mol): -1491.553124987
Atomization free energy at 298.15 K (kcal/mol): -1380.566235666