Molecule SMILES: OC1C(O)C11COC1=O
Rotational constants A, B, C (GHz): 2.84328, 1.20868, 1.17534
Dipole moment mu (Debye): 4.7952
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1095.398
Zero-point vibrational energy (Hartree): 0.111548
Internal energy at 0 K (Hartree): -494.887994
Internal energy at 298.15 K (Hartree): -494.879718
Enthalpy at 298.15 K (Hartree): -494.878774
Free energy at 298.15 K (Hartree): -494.921144
Heat capacity at 298.15 K (cal/mol K): 30.189
Atomization energy at 0 K (kcal/mol): -1502.3694976201
Atomization energy at 298.15 K (kcal/mol): -1510.507661841
Atomization enthalpy at 298.15 K (kcal/mol): -1518.804585839
Atomization free energy at 298.15 K (kcal/mol): -1399.8903753211