Molecule SMILES: O=C1OC2C3CC1OC23
Rotational constants A, B, C (GHz): 3.15792, 1.85336, 1.64617
Dipole moment mu (Debye): 4.4634
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 842.5235
Zero-point vibrational energy (Hartree): 0.115553
Internal energy at 0 K (Hartree): -457.785539
Internal energy at 298.15 K (Hartree): -457.779535
Enthalpy at 298.15 K (Hartree): -457.778591
Free energy at 298.15 K (Hartree): -457.815836
Heat capacity at 298.15 K (cal/mol K): 24.606
Atomization energy at 0 K (kcal/mol): -1574.7539157881
Atomization energy at 298.15 K (kcal/mol): -1584.3184079661
Atomization enthalpy at 298.15 K (kcal/mol): -1592.615331964
Atomization free energy at 298.15 K (kcal/mol): -1470.7405339841