Molecule SMILES: OCC(=O)C12CC1OC2
Rotational constants A, B, C (GHz): 3.65254, 1.08291, 0.90937
Dipole moment mu (Debye): 2.0815
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1254.8586
Zero-point vibrational energy (Hartree): 0.13451
Internal energy at 0 K (Hartree): -458.928401
Internal energy at 298.15 K (Hartree): -458.920028
Enthalpy at 298.15 K (Hartree): -458.919084
Free energy at 298.15 K (Hartree): -458.961937
Heat capacity at 298.15 K (cal/mol K): 30.984
Atomization energy at 0 K (kcal/mol): -1664.0584866321
Atomization energy at 298.15 K (kcal/mol): -1673.913515477
Atomization enthalpy at 298.15 K (kcal/mol): -1683.396431485
Atomization free energy at 298.15 K (kcal/mol): -1548.706644707