Molecule SMILES: OCC12OC3CC1OC23
Rotational constants A, B, C (GHz): 3.09103, 1.53931, 1.39502
Dipole moment mu (Debye): 1.3976
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 972.5189
Zero-point vibrational energy (Hartree): 0.136806
Internal energy at 0 K (Hartree): -458.901721
Internal energy at 298.15 K (Hartree): -458.894598
Enthalpy at 298.15 K (Hartree): -458.893653
Free energy at 298.15 K (Hartree): -458.933515
Heat capacity at 298.15 K (cal/mol K): 28.25
Atomization energy at 0 K (kcal/mol): -1647.3165465121
Atomization energy at 298.15 K (kcal/mol): -1657.955961607
Atomization enthalpy at 298.15 K (kcal/mol): -1667.438250106
Atomization free energy at 298.15 K (kcal/mol): -1530.871583909