Molecule SMILES: Cc1nc(=O)c(co1)O
Rotational constants A, B, C (GHz): 3.27109, 1.40938, 0.99104
Dipole moment mu (Debye): 5.897
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1117.4617
Zero-point vibrational energy (Hartree): 0.100298
Internal energy at 0 K (Hartree): -473.871354
Internal energy at 298.15 K (Hartree): -473.863337
Enthalpy at 298.15 K (Hartree): -473.862393
Free energy at 298.15 K (Hartree): -473.904243
Heat capacity at 298.15 K (cal/mol K): 29.256
Atomization energy at 0 K (kcal/mol): -1479.999429279
Atomization energy at 298.15 K (kcal/mol): -1487.411565587
Atomization enthalpy at 298.15 K (kcal/mol): -1495.11549358
Atomization free energy at 298.15 K (kcal/mol): -1383.98992477