Molecule SMILES: COc1c([nH]c(=O)[nH]1)N
Rotational constants A, B, C (GHz): 2.58922, 1.35172, 0.93466
Dipole moment mu (Debye): 4.6623
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.1782
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1213.5115
Zero-point vibrational energy (Hartree): 0.124526
Internal energy at 0 K (Hartree): -471.238235
Internal energy at 298.15 K (Hartree): -471.229022
Enthalpy at 298.15 K (Hartree): -471.228077
Free energy at 298.15 K (Hartree): -471.272427
Heat capacity at 298.15 K (cal/mol K): 33.031
Atomization energy at 0 K (kcal/mol): -1549.002828955
Atomization energy at 298.15 K (kcal/mol): -1557.440942478
Atomization enthalpy at 298.15 K (kcal/mol): -1566.330234972
Atomization free energy at 298.15 K (kcal/mol): -1440.0798167351