Molecule SMILES: COC12CC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.73192, 1.31237, 1.08106
Dipole moment mu (Debye): 3.1757
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1149.2892
Zero-point vibrational energy (Hartree): 0.133346
Internal energy at 0 K (Hartree): -458.930799
Internal energy at 298.15 K (Hartree): -458.921889
Enthalpy at 298.15 K (Hartree): -458.920945
Free energy at 298.15 K (Hartree): -458.964648
Heat capacity at 298.15 K (cal/mol K): 32.657
Atomization energy at 0 K (kcal/mol): -1665.5632532141
Atomization energy at 298.15 K (kcal/mol): -1675.081309726
Atomization enthalpy at 298.15 K (kcal/mol): -1684.564225734
Atomization free energy at 298.15 K (kcal/mol): -1550.4078216061