Molecule SMILES: c1c([nH]c(n1)O)NC=O
Rotational constants A, B, C (GHz): 5.73513, 0.94405, 0.81062
Dipole moment mu (Debye): 5.3636
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1298.2569
Zero-point vibrational energy (Hartree): 0.102052
Internal energy at 0 K (Hartree): -470.062127
Internal energy at 298.15 K (Hartree): -470.053906
Enthalpy at 298.15 K (Hartree): -470.052962
Free energy at 298.15 K (Hartree): -470.09609
Heat capacity at 298.15 K (cal/mol K): 29.573
Atomization energy at 0 K (kcal/mol): -1438.836093897
Atomization energy at 298.15 K (kcal/mol): -1446.11959086
Atomization enthalpy at 298.15 K (kcal/mol): -1453.823518853
Atomization free energy at 298.15 K (kcal/mol): -1343.140343888