Molecule SMILES: c1c(c(n(n1)C=O)O)N
Rotational constants A, B, C (GHz): 3.53056, 1.29011, 0.94963
Dipole moment mu (Debye): 5.8031
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1142.9868
Zero-point vibrational energy (Hartree): 0.102143
Internal energy at 0 K (Hartree): -470.026374
Internal energy at 298.15 K (Hartree): -470.018394
Enthalpy at 298.15 K (Hartree): -470.01745
Free energy at 298.15 K (Hartree): -470.05894
Heat capacity at 298.15 K (cal/mol K): 29.166
Atomization energy at 0 K (kcal/mol): -1416.40076462
Atomization energy at 298.15 K (kcal/mol): -1423.835491252
Atomization enthalpy at 298.15 K (kcal/mol): -1431.539419245
Atomization free energy at 298.15 K (kcal/mol): -1319.828384538