Molecule SMILES: c1c(c(c[nH]c1=O)O)N
Rotational constants A, B, C (GHz): 3.20184, 1.36589, 0.95795
Dipole moment mu (Debye): 5.5043
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1137.7194
Zero-point vibrational energy (Hartree): 0.114223
Internal energy at 0 K (Hartree): -454.014578
Internal energy at 298.15 K (Hartree): -454.006512
Enthalpy at 298.15 K (Hartree): -454.005568
Free energy at 298.15 K (Hartree): -454.046748
Heat capacity at 298.15 K (cal/mol K): 31.395
Atomization energy at 0 K (kcal/mol): -1557.6028398
Atomization energy at 298.15 K (kcal/mol): -1565.872780911
Atomization enthalpy at 298.15 K (kcal/mol): -1574.169704909
Atomization free energy at 298.15 K (kcal/mol): -1454.404592187