Molecule SMILES: COc1c(ocn1)C=O
Rotational constants A, B, C (GHz): 2.94411, 1.31496, 0.91423
Dipole moment mu (Debye): 4.2719
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1194.0089
Zero-point vibrational energy (Hartree): 0.100799
Internal energy at 0 K (Hartree): -473.855794
Internal energy at 298.15 K (Hartree): -473.847741
Enthalpy at 298.15 K (Hartree): -473.846797
Free energy at 298.15 K (Hartree): -473.889155
Heat capacity at 298.15 K (cal/mol K): 27.797
Atomization energy at 0 K (kcal/mol): -1470.2353892391
Atomization energy at 298.15 K (kcal/mol): -1477.624935223
Atomization enthalpy at 298.15 K (kcal/mol): -1485.328863216
Atomization free energy at 298.15 K (kcal/mol): -1374.522068978