Molecule SMILES: OC1CC2(CC=O)OC12
Rotational constants A, B, C (GHz): 4.59916, 0.87591, 0.83412
Dipole moment mu (Debye): 1.9302
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1368.1712
Zero-point vibrational energy (Hartree): 0.133559
Internal energy at 0 K (Hartree): -458.928483
Internal energy at 298.15 K (Hartree): -458.919825
Enthalpy at 298.15 K (Hartree): -458.918881
Free energy at 298.15 K (Hartree): -458.962921
Heat capacity at 298.15 K (cal/mol K): 31.494
Atomization energy at 0 K (kcal/mol): -1664.1099423701
Atomization energy at 298.15 K (kcal/mol): -1673.7861311501
Atomization enthalpy at 298.15 K (kcal/mol): -1683.2690471581
Atomization free energy at 298.15 K (kcal/mol): -1549.324113563