Molecule SMILES: C1OCC2COCC12
Rotational constants A, B, C (GHz): 4.11794, 1.86322, 1.42691
Dipole moment mu (Debye): 0.1434
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 877.5497
Zero-point vibrational energy (Hartree): 0.15757
Internal energy at 0 K (Hartree): -384.944126
Internal energy at 298.15 K (Hartree): -384.93751
Enthalpy at 298.15 K (Hartree): -384.936566
Free energy at 298.15 K (Hartree): -384.975606
Heat capacity at 298.15 K (cal/mol K): 25.319
Atomization energy at 0 K (kcal/mol): -1714.107349454
Atomization energy at 298.15 K (kcal/mol): -1725.9534643561
Atomization enthalpy at 298.15 K (kcal/mol): -1736.030003878
Atomization free energy at 298.15 K (kcal/mol): -1593.47752933