Molecule SMILES: C(=O)c1c([nH]c(n1)O)N
Rotational constants A, B, C (GHz): 2.48436, 1.41011, 0.90125
Dipole moment mu (Debye): 6.3396
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1187.7647
Zero-point vibrational energy (Hartree): 0.101859
Internal energy at 0 K (Hartree): -470.054555
Internal energy at 298.15 K (Hartree): -470.046393
Enthalpy at 298.15 K (Hartree): -470.045449
Free energy at 298.15 K (Hartree): -470.087177
Heat capacity at 298.15 K (cal/mol K): 30.26
Atomization energy at 0 K (kcal/mol): -1434.084595749
Atomization energy at 298.15 K (kcal/mol): -1441.405115743
Atomization enthalpy at 298.15 K (kcal/mol): -1449.1090437361
Atomization free energy at 298.15 K (kcal/mol): -1337.547356171