Molecule SMILES: c1c([nH]c(=O)nc1O)N
Rotational constants A, B, C (GHz): 2.06711, 1.85383, 0.97801
Dipole moment mu (Debye): 6.2805
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1107.8993
Zero-point vibrational energy (Hartree): 0.10345
Internal energy at 0 K (Hartree): -470.096564
Internal energy at 298.15 K (Hartree): -470.08902
Enthalpy at 298.15 K (Hartree): -470.088075
Free energy at 298.15 K (Hartree): -470.128443
Heat capacity at 298.15 K (cal/mol K): 29.306
Atomization energy at 0 K (kcal/mol): -1460.44562133
Atomization energy at 298.15 K (kcal/mol): -1468.153941886
Atomization enthalpy at 298.15 K (kcal/mol): -1475.85724237
Atomization free energy at 298.15 K (kcal/mol): -1363.442142565