Molecule SMILES: O=C1OCC23CC12OC3
Rotational constants A, B, C (GHz): 2.80835, 1.86325, 1.47766
Dipole moment mu (Debye): 4.9425
Isotropic polarizability alpha (Bohr^3): 63.88
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 894.7083
Zero-point vibrational energy (Hartree): 0.113783
Internal energy at 0 K (Hartree): -457.731986
Internal energy at 298.15 K (Hartree): -457.725262
Enthalpy at 298.15 K (Hartree): -457.724317
Free energy at 298.15 K (Hartree): -457.763087
Heat capacity at 298.15 K (cal/mol K): 26.255
Atomization energy at 0 K (kcal/mol): -1541.1489263111
Atomization energy at 298.15 K (kcal/mol): -1550.2616120091
Atomization enthalpy at 298.15 K (kcal/mol): -1558.557908498
Atomization free energy at 298.15 K (kcal/mol): -1437.640061743