Molecule SMILES: COC1COC(CO)C1
Rotational constants A, B, C (GHz): 2.6622, 1.08497, 1.01215
Dipole moment mu (Debye): 3.6042
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1314.9697
Zero-point vibrational energy (Hartree): 0.182322
Internal energy at 0 K (Hartree): -461.352466
Internal energy at 298.15 K (Hartree): -461.34295
Enthalpy at 298.15 K (Hartree): -461.342006
Free energy at 298.15 K (Hartree): -461.387455
Heat capacity at 298.15 K (cal/mol K): 34.606
Atomization energy at 0 K (kcal/mol): -1929.4778508891
Atomization energy at 298.15 K (kcal/mol): -1942.169847923
Atomization enthalpy at 298.15 K (kcal/mol): -1954.024747951
Atomization free energy at 298.15 K (kcal/mol): -1788.295855997