Molecule SMILES: OC12COC1C(=O)C2
Rotational constants A, B, C (GHz): 3.47625, 2.00758, 1.55816
Dipole moment mu (Debye): 4.0112
Isotropic polarizability alpha (Bohr^3): 57.72
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 807.8638
Zero-point vibrational energy (Hartree): 0.105516
Internal energy at 0 K (Hartree): -419.642521
Internal energy at 298.15 K (Hartree): -419.635389
Enthalpy at 298.15 K (Hartree): -419.634445
Free energy at 298.15 K (Hartree): -419.673957
Heat capacity at 298.15 K (cal/mol K): 26.482
Atomization energy at 0 K (kcal/mol): -1388.8568845741
Atomization energy at 298.15 K (kcal/mol): -1396.824366347
Atomization enthalpy at 298.15 K (kcal/mol): -1404.528921849
Atomization free energy at 298.15 K (kcal/mol): -1294.685353926