Molecule SMILES: CNc1c(cco1)C=O
Rotational constants A, B, C (GHz): 2.75777, 1.2899, 0.8859
Dipole moment mu (Debye): 4.8684
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1255.6011
Zero-point vibrational energy (Hartree): 0.124124
Internal energy at 0 K (Hartree): -437.923919
Internal energy at 298.15 K (Hartree): -437.915266
Enthalpy at 298.15 K (Hartree): -437.914322
Free energy at 298.15 K (Hartree): -437.957695
Heat capacity at 298.15 K (cal/mol K): 30.852
Atomization energy at 0 K (kcal/mol): -1649.3176727131
Atomization energy at 298.15 K (kcal/mol): -1658.108446294
Atomization enthalpy at 298.15 K (kcal/mol): -1666.998366297
Atomization free energy at 298.15 K (kcal/mol): -1540.749830587