Molecule SMILES: c1c(=O)cc(oc1N)O
Rotational constants A, B, C (GHz): 2.05372, 1.81337, 0.96391
Dipole moment mu (Debye): 6.76
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1122.585
Zero-point vibrational energy (Hartree): 0.101425
Internal energy at 0 K (Hartree): -473.878416
Internal energy at 298.15 K (Hartree): -473.870572
Enthalpy at 298.15 K (Hartree): -473.869628
Free energy at 298.15 K (Hartree): -473.910567
Heat capacity at 298.15 K (cal/mol K): 29.988
Atomization energy at 0 K (kcal/mol): -1484.4308978371
Atomization energy at 298.15 K (kcal/mol): -1491.951593202
Atomization enthalpy at 298.15 K (kcal/mol): -1499.655521195
Atomization free energy at 298.15 K (kcal/mol): -1387.958291686