Molecule SMILES: c1c(=O)c(n[nH]c1N)O
Rotational constants A, B, C (GHz): 3.21751, 1.40438, 0.97905
Dipole moment mu (Debye): 6.7883
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1110.3959
Zero-point vibrational energy (Hartree): 0.102838
Internal energy at 0 K (Hartree): -470.03679
Internal energy at 298.15 K (Hartree): -470.028999
Enthalpy at 298.15 K (Hartree): -470.028055
Free energy at 298.15 K (Hartree): -470.06883
Heat capacity at 298.15 K (cal/mol K): 29.96
Atomization energy at 0 K (kcal/mol): -1422.936898364
Atomization energy at 298.15 K (kcal/mol): -1430.490224197
Atomization enthalpy at 298.15 K (kcal/mol): -1438.19415219
Atomization free energy at 298.15 K (kcal/mol): -1326.034448548