Molecule SMILES: c1ccoc(=O)c(=O)c1
Rotational constants A, B, C (GHz): 2.55858, 1.79588, 1.09688
Dipole moment mu (Debye): 5.5941
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.093
HOMO-LUMO gap (Hartree): 0.1584
Electronic spatial extent r2 (Bohr^2): 1016.0203
Zero-point vibrational energy (Hartree): 0.089413
Internal energy at 0 K (Hartree): -456.603453
Internal energy at 298.15 K (Hartree): -456.596099
Enthalpy at 298.15 K (Hartree): -456.595155
Free energy at 298.15 K (Hartree): -456.63647
Heat capacity at 298.15 K (cal/mol K): 26.608
Atomization energy at 0 K (kcal/mol): -1460.8359319281
Atomization energy at 298.15 K (kcal/mol): -1467.776181468
Atomization enthalpy at 298.15 K (kcal/mol): -1474.887113456
Atomization free energy at 298.15 K (kcal/mol): -1371.900336376