Molecule SMILES: COc1c(onn1)C=O
Rotational constants A, B, C (GHz): 2.94587, 1.31741, 0.9156
Dipole moment mu (Debye): 4.7112
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.094
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 1178.1862
Zero-point vibrational energy (Hartree): 0.087596
Internal energy at 0 K (Hartree): -489.850391
Internal energy at 298.15 K (Hartree): -489.84233
Enthalpy at 298.15 K (Hartree): -489.841386
Free energy at 298.15 K (Hartree): -489.883844
Heat capacity at 298.15 K (cal/mol K): 27.46
Atomization energy at 0 K (kcal/mol): -1318.2407867681
Atomization energy at 298.15 K (kcal/mol): -1324.736132427
Atomization enthalpy at 298.15 K (kcal/mol): -1331.847064415
Atomization free energy at 298.15 K (kcal/mol): -1228.962571302