Molecule SMILES: O=CC12OC1C1CC2O1
Rotational constants A, B, C (GHz): 3.21898, 1.61606, 1.3441
Dipole moment mu (Debye): 2.7576
Isotropic polarizability alpha (Bohr^3): 65
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 939.7951
Zero-point vibrational energy (Hartree): 0.112543
Internal energy at 0 K (Hartree): -457.702482
Internal energy at 298.15 K (Hartree): -457.695768
Enthalpy at 298.15 K (Hartree): -457.694824
Free energy at 298.15 K (Hartree): -457.733729
Heat capacity at 298.15 K (cal/mol K): 26.341
Atomization energy at 0 K (kcal/mol): -1522.6349007751
Atomization energy at 298.15 K (kcal/mol): -1531.753861563
Atomization enthalpy at 298.15 K (kcal/mol): -1540.050785561
Atomization free energy at 298.15 K (kcal/mol): -1419.217652521