Molecule SMILES: CC12OC1C1OC21
Rotational constants A, B, C (GHz): 5.62921, 2.71215, 2.3632
Dipole moment mu (Debye): 3.2974
Isotropic polarizability alpha (Bohr^3): 52.71
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 596.0315
Zero-point vibrational energy (Hartree): 0.099958
Internal energy at 0 K (Hartree): -344.35722
Internal energy at 298.15 K (Hartree): -344.351352
Enthalpy at 298.15 K (Hartree): -344.350408
Free energy at 298.15 K (Hartree): -344.386523
Heat capacity at 298.15 K (cal/mol K): 22.618
Atomization energy at 0 K (kcal/mol): -1250.351843076
Atomization energy at 298.15 K (kcal/mol): -1258.223943481
Atomization enthalpy at 298.15 K (kcal/mol): -1265.336130487
Atomization free energy at 298.15 K (kcal/mol): -1164.224977808