Molecule SMILES: OC12C3COCC1OC23
Rotational constants A, B, C (GHz): 2.63574, 1.71132, 1.5898
Dipole moment mu (Debye): 2.1512
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 924.6989
Zero-point vibrational energy (Hartree): 0.13705
Internal energy at 0 K (Hartree): -458.905974
Internal energy at 298.15 K (Hartree): -458.898892
Enthalpy at 298.15 K (Hartree): -458.897948
Free energy at 298.15 K (Hartree): -458.937115
Heat capacity at 298.15 K (cal/mol K): 28.514
Atomization energy at 0 K (kcal/mol): -1649.9853422891
Atomization energy at 298.15 K (kcal/mol): -1660.650485253
Atomization enthalpy at 298.15 K (kcal/mol): -1670.133401261
Atomization free energy at 298.15 K (kcal/mol): -1533.130616309