Molecule SMILES: c1c(=O)[nH]c(c(n1)N)O
Rotational constants A, B, C (GHz): 3.21902, 1.43052, 0.99561
Dipole moment mu (Debye): 4.2777
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1094.012
Zero-point vibrational energy (Hartree): 0.10321
Internal energy at 0 K (Hartree): -470.066431
Internal energy at 298.15 K (Hartree): -470.058958
Enthalpy at 298.15 K (Hartree): -470.058014
Free energy at 298.15 K (Hartree): -470.09829
Heat capacity at 298.15 K (cal/mol K): 28.626
Atomization energy at 0 K (kcal/mol): -1441.536892633
Atomization energy at 298.15 K (kcal/mol): -1449.2897663281
Atomization enthalpy at 298.15 K (kcal/mol): -1456.9936943211
Atomization free energy at 298.15 K (kcal/mol): -1344.520863688