Molecule SMILES: c1c(c(=O)onn1)C=O
Rotational constants A, B, C (GHz): 2.85152, 1.55369, 1.00571
Dipole moment mu (Debye): 1.5836
Isotropic polarizability alpha (Bohr^3): 61.48
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.1468
HOMO-LUMO gap (Hartree): 0.1378
Electronic spatial extent r2 (Bohr^2): 1037.2166
Zero-point vibrational energy (Hartree): 0.063924
Internal energy at 0 K (Hartree): -488.659917
Internal energy at 298.15 K (Hartree): -488.652555
Enthalpy at 298.15 K (Hartree): -488.65161
Free energy at 298.15 K (Hartree): -488.692378
Heat capacity at 298.15 K (cal/mol K): 25.667
Atomization energy at 0 K (kcal/mol): -1199.059257416
Atomization energy at 298.15 K (kcal/mol): -1204.216126378
Atomization enthalpy at 298.15 K (kcal/mol): -1210.140438847
Atomization free energy at 298.15 K (kcal/mol): -1122.529514794