Molecule SMILES: OC(C1CO1)C1COC1
Rotational constants A, B, C (GHz): 3.83189, 1.02271, 0.95521
Dipole moment mu (Debye): 3.2872
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1275.1396
Zero-point vibrational energy (Hartree): 0.158923
Internal energy at 0 K (Hartree): -460.106493
Internal energy at 298.15 K (Hartree): -460.097789
Enthalpy at 298.15 K (Hartree): -460.096845
Free energy at 298.15 K (Hartree): -460.140731
Heat capacity at 298.15 K (cal/mol K): 31.783
Atomization energy at 0 K (kcal/mol): -1775.4701995461
Atomization energy at 298.15 K (kcal/mol): -1786.8946284
Atomization enthalpy at 298.15 K (kcal/mol): -1797.563536418
Atomization free energy at 298.15 K (kcal/mol): -1647.187907167