Molecule SMILES: c1(c(n[nH]c(=O)n1)O)O
Rotational constants A, B, C (GHz): 3.22524, 1.49553, 1.02175
Dipole moment mu (Debye): 3.6028
Isotropic polarizability alpha (Bohr^3): 60.79
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.068
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 1036.129
Zero-point vibrational energy (Hartree): 0.07921
Internal energy at 0 K (Hartree): -505.989185
Internal energy at 298.15 K (Hartree): -505.982106
Enthalpy at 298.15 K (Hartree): -505.981161
Free energy at 298.15 K (Hartree): -506.020851
Heat capacity at 298.15 K (cal/mol K): 26.837
Atomization energy at 0 K (kcal/mol): -1256.73109957
Atomization energy at 298.15 K (kcal/mol): -1262.953478814
Atomization enthalpy at 298.15 K (kcal/mol): -1269.470787288
Atomization free energy at 298.15 K (kcal/mol): -1172.708899488