Molecule SMILES: O=C1OC2CC3OC1C23
Rotational constants A, B, C (GHz): 3.27566, 1.84518, 1.47313
Dipole moment mu (Debye): 4.911
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 872.8643
Zero-point vibrational energy (Hartree): 0.114812
Internal energy at 0 K (Hartree): -457.764958
Internal energy at 298.15 K (Hartree): -457.758807
Enthalpy at 298.15 K (Hartree): -457.757863
Free energy at 298.15 K (Hartree): -457.795544
Heat capacity at 298.15 K (cal/mol K): 24.666
Atomization energy at 0 K (kcal/mol): -1561.8391530591
Atomization energy at 298.15 K (kcal/mol): -1571.3114014141
Atomization enthalpy at 298.15 K (kcal/mol): -1579.608325412
Atomization free energy at 298.15 K (kcal/mol): -1458.007121356