Molecule SMILES: C(=O)c1c(c(no1)O)N
Rotational constants A, B, C (GHz): 3.43379, 1.25964, 0.92224
Dipole moment mu (Debye): 5.6596
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 1149.9177
Zero-point vibrational energy (Hartree): 0.088663
Internal energy at 0 K (Hartree): -489.878681
Internal energy at 298.15 K (Hartree): -489.870622
Enthalpy at 298.15 K (Hartree): -489.869678
Free energy at 298.15 K (Hartree): -489.911273
Heat capacity at 298.15 K (cal/mol K): 29.449
Atomization energy at 0 K (kcal/mol): -1335.993016378
Atomization energy at 298.15 K (kcal/mol): -1342.489617055
Atomization enthalpy at 298.15 K (kcal/mol): -1349.600549043
Atomization free energy at 298.15 K (kcal/mol): -1246.174515663