Molecule SMILES: O=C1C2COC11COC21
Rotational constants A, B, C (GHz): 2.54836, 2.04006, 1.66306
Dipole moment mu (Debye): 2.8218
Isotropic polarizability alpha (Bohr^3): 64.65
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 854.6411
Zero-point vibrational energy (Hartree): 0.113009
Internal energy at 0 K (Hartree): -457.671795
Internal energy at 298.15 K (Hartree): -457.665219
Enthalpy at 298.15 K (Hartree): -457.664275
Free energy at 298.15 K (Hartree): -457.702568
Heat capacity at 298.15 K (cal/mol K): 26.207
Atomization energy at 0 K (kcal/mol): -1503.3785320921
Atomization energy at 298.15 K (kcal/mol): -1512.584089122
Atomization enthalpy at 298.15 K (kcal/mol): -1520.88101312
Atomization free energy at 298.15 K (kcal/mol): -1399.663844572