Molecule SMILES: OCC12OC3CC1(O)C23
Rotational constants A, B, C (GHz): 2.70275, 1.70254, 1.3101
Dipole moment mu (Debye): 0.9403
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 987.0831
Zero-point vibrational energy (Hartree): 0.135449
Internal energy at 0 K (Hartree): -458.882355
Internal energy at 298.15 K (Hartree): -458.87461
Enthalpy at 298.15 K (Hartree): -458.873666
Free energy at 298.15 K (Hartree): -458.914492
Heat capacity at 298.15 K (cal/mol K): 30.611
Atomization energy at 0 K (kcal/mol): -1635.1642072181
Atomization energy at 298.15 K (kcal/mol): -1645.4133117151
Atomization enthalpy at 298.15 K (kcal/mol): -1654.896227723
Atomization free energy at 298.15 K (kcal/mol): -1518.934480202