Molecule SMILES: Cc1c(cco1)C(=O)N
Rotational constants A, B, C (GHz): 2.73574, 1.48923, 0.97476
Dipole moment mu (Debye): 3.0891
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1151.4326
Zero-point vibrational energy (Hartree): 0.124652
Internal energy at 0 K (Hartree): -437.960548
Internal energy at 298.15 K (Hartree): -437.952043
Enthalpy at 298.15 K (Hartree): -437.951099
Free energy at 298.15 K (Hartree): -437.994068
Heat capacity at 298.15 K (cal/mol K): 31.316
Atomization energy at 0 K (kcal/mol): -1672.3026998741
Atomization energy at 298.15 K (kcal/mol): -1681.186344787
Atomization enthalpy at 298.15 K (kcal/mol): -1690.07626479
Atomization free energy at 298.15 K (kcal/mol): -1563.5742154441