Molecule SMILES: Cc1c(nco1)CC=O
Rotational constants A, B, C (GHz): 2.94551, 1.12782, 0.88908
Dipole moment mu (Debye): 2.7961
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1275.4019
Zero-point vibrational energy (Hartree): 0.123263
Internal energy at 0 K (Hartree): -437.935553
Internal energy at 298.15 K (Hartree): -437.926871
Enthalpy at 298.15 K (Hartree): -437.925927
Free energy at 298.15 K (Hartree): -437.970667
Heat capacity at 298.15 K (cal/mol K): 30.014
Atomization energy at 0 K (kcal/mol): -1656.6181124191
Atomization energy at 298.15 K (kcal/mol): -1665.3906882391
Atomization enthalpy at 298.15 K (kcal/mol): -1674.280608242
Atomization free energy at 298.15 K (kcal/mol): -1548.8898773351