Molecule SMILES: C1OC2CC3OCC12O3
Rotational constants A, B, C (GHz): 3.18333, 1.87925, 1.56684
Dipole moment mu (Debye): 1.1708
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 875.3995
Zero-point vibrational energy (Hartree): 0.138574
Internal energy at 0 K (Hartree): -458.929904
Internal energy at 298.15 K (Hartree): -458.92362
Enthalpy at 298.15 K (Hartree): -458.922676
Free energy at 298.15 K (Hartree): -458.960304
Heat capacity at 298.15 K (cal/mol K): 26.077
Atomization energy at 0 K (kcal/mol): -1665.0016326591
Atomization energy at 298.15 K (kcal/mol): -1676.1675278051
Atomization enthalpy at 298.15 K (kcal/mol): -1685.6504438131
Atomization free energy at 298.15 K (kcal/mol): -1547.68192251