Molecule SMILES: COC1C2OCC(=O)C12
Rotational constants A, B, C (GHz): 2.79066, 1.39366, 1.30545
Dipole moment mu (Debye): 3.1845
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1052.7283
Zero-point vibrational energy (Hartree): 0.135078
Internal energy at 0 K (Hartree): -458.945438
Internal energy at 298.15 K (Hartree): -458.937252
Enthalpy at 298.15 K (Hartree): -458.936308
Free energy at 298.15 K (Hartree): -458.978588
Heat capacity at 298.15 K (cal/mol K): 30.07
Atomization energy at 0 K (kcal/mol): -1674.7493574651
Atomization energy at 298.15 K (kcal/mol): -1684.721730493
Atomization enthalpy at 298.15 K (kcal/mol): -1694.204646501
Atomization free energy at 298.15 K (kcal/mol): -1559.155297066