Molecule SMILES: CC12OC1CC1OC21
Rotational constants A, B, C (GHz): 3.63715, 2.20847, 1.79529
Dipole moment mu (Debye): 3.2504
Isotropic polarizability alpha (Bohr^3): 63.14
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 781.909
Zero-point vibrational energy (Hartree): 0.130351
Internal energy at 0 K (Hartree): -383.710323
Internal energy at 298.15 K (Hartree): -383.703664
Enthalpy at 298.15 K (Hartree): -383.70272
Free energy at 298.15 K (Hartree): -383.74076
Heat capacity at 298.15 K (cal/mol K): 26.256
Atomization energy at 0 K (kcal/mol): -1567.7364826411
Atomization energy at 298.15 K (kcal/mol): -1577.778509168
Atomization enthalpy at 298.15 K (kcal/mol): -1586.66905668
Atomization free energy at 298.15 K (kcal/mol): -1459.823132402