Molecule SMILES: C1C2OC11C3OC3CC21
Rotational constants A, B, C (GHz): 3.49395, 1.70124, 1.50937
Dipole moment mu (Debye): 1.8752
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 899.4811
Zero-point vibrational energy (Hartree): 0.13709
Internal energy at 0 K (Hartree): -421.703695
Internal energy at 298.15 K (Hartree): -421.697436
Enthalpy at 298.15 K (Hartree): -421.696492
Free energy at 298.15 K (Hartree): -421.73396
Heat capacity at 298.15 K (cal/mol K): 26.725
Atomization energy at 0 K (kcal/mol): -1659.729302041
Atomization energy at 298.15 K (kcal/mol): -1670.9115124211
Atomization enthalpy at 298.15 K (kcal/mol): -1680.394428429
Atomization free energy at 298.15 K (kcal/mol): -1542.5809018491