Molecule SMILES: OC1C2C3C2C2C3OC12
Rotational constants A, B, C (GHz): 2.91788, 2.11745, 1.70761
Dipole moment mu (Debye): 2.7278
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 834.7585
Zero-point vibrational energy (Hartree): 0.139093
Internal energy at 0 K (Hartree): -421.776362
Internal energy at 298.15 K (Hartree): -421.770393
Enthalpy at 298.15 K (Hartree): -421.769449
Free energy at 298.15 K (Hartree): -421.806377
Heat capacity at 298.15 K (cal/mol K): 25.952
Atomization energy at 0 K (kcal/mol): -1705.3284985441
Atomization energy at 298.15 K (kcal/mol): -1716.692686534
Atomization enthalpy at 298.15 K (kcal/mol): -1726.175602542
Atomization free energy at 298.15 K (kcal/mol): -1588.0232211021