Molecule SMILES: O=C1C2OC3CC1OC23
Rotational constants A, B, C (GHz): 2.71854, 2.07754, 1.76343
Dipole moment mu (Debye): 2.8201
Isotropic polarizability alpha (Bohr^3): 62.93
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 817.3653
Zero-point vibrational energy (Hartree): 0.115103
Internal energy at 0 K (Hartree): -457.759772
Internal energy at 298.15 K (Hartree): -457.753833
Enthalpy at 298.15 K (Hartree): -457.752889
Free energy at 298.15 K (Hartree): -457.790015
Heat capacity at 298.15 K (cal/mol K): 24.407
Atomization energy at 0 K (kcal/mol): -1558.5848913851
Atomization energy at 298.15 K (kcal/mol): -1568.190171648
Atomization enthalpy at 298.15 K (kcal/mol): -1576.487095646
Atomization free energy at 298.15 K (kcal/mol): -1454.537624095