Molecule SMILES: c1c(c(n[nH]c1=O)O)N
Rotational constants A, B, C (GHz): 3.21892, 1.41659, 0.98413
Dipole moment mu (Debye): 4.8098
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1099.3227
Zero-point vibrational energy (Hartree): 0.102966
Internal energy at 0 K (Hartree): -470.055473
Internal energy at 298.15 K (Hartree): -470.047814
Enthalpy at 298.15 K (Hartree): -470.046869
Free energy at 298.15 K (Hartree): -470.087296
Heat capacity at 298.15 K (cal/mol K): 29.917
Atomization energy at 0 K (kcal/mol): -1434.660649011
Atomization energy at 298.15 K (kcal/mol): -1442.296806032
Atomization enthalpy at 298.15 K (kcal/mol): -1450.000106516
Atomization free energy at 298.15 K (kcal/mol): -1337.622029742