Molecule SMILES: c1[nH]c(c(c(=O)n1)O)N
Rotational constants A, B, C (GHz): 2.44231, 1.90425, 1.07263
Dipole moment mu (Debye): 6.801
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1024.8999
Zero-point vibrational energy (Hartree): 0.103516
Internal energy at 0 K (Hartree): -470.067082
Internal energy at 298.15 K (Hartree): -470.059494
Enthalpy at 298.15 K (Hartree): -470.058549
Free energy at 298.15 K (Hartree): -470.098939
Heat capacity at 298.15 K (cal/mol K): 28.981
Atomization energy at 0 K (kcal/mol): -1441.9454009921
Atomization energy at 298.15 K (kcal/mol): -1449.626111152
Atomization enthalpy at 298.15 K (kcal/mol): -1457.3294116361
Atomization free energy at 298.15 K (kcal/mol): -1344.928117029