Molecule SMILES: O=CC12COC(CO1)C2
Rotational constants A, B, C (GHz): 3.24692, 1.48933, 1.30824
Dipole moment mu (Debye): 2.5702
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 991.0795
Zero-point vibrational energy (Hartree): 0.136679
Internal energy at 0 K (Hartree): -458.966595
Internal energy at 298.15 K (Hartree): -458.95926
Enthalpy at 298.15 K (Hartree): -458.958316
Free energy at 298.15 K (Hartree): -458.998603
Heat capacity at 298.15 K (cal/mol K): 28.245
Atomization energy at 0 K (kcal/mol): -1688.0255653781
Atomization energy at 298.15 K (kcal/mol): -1698.531948565
Atomization enthalpy at 298.15 K (kcal/mol): -1708.0148645731
Atomization free energy at 298.15 K (kcal/mol): -1571.714889701