Molecule SMILES: O=C1OC2CC1C1OC21
Rotational constants A, B, C (GHz): 3.49716, 1.66849, 1.53285
Dipole moment mu (Debye): 2.5719
Isotropic polarizability alpha (Bohr^3): 62.33
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 868.7641
Zero-point vibrational energy (Hartree): 0.115498
Internal energy at 0 K (Hartree): -457.779774
Internal energy at 298.15 K (Hartree): -457.773828
Enthalpy at 298.15 K (Hartree): -457.772884
Free energy at 298.15 K (Hartree): -457.810012
Heat capacity at 298.15 K (cal/mol K): 24.588
Atomization energy at 0 K (kcal/mol): -1571.1363264031
Atomization energy at 298.15 K (kcal/mol): -1580.737214103
Atomization enthalpy at 298.15 K (kcal/mol): -1589.034138101
Atomization free energy at 298.15 K (kcal/mol): -1467.085921568