Molecule SMILES: C1C2OC1C1C3OC1C23
Rotational constants A, B, C (GHz): 3.86662, 1.70639, 1.68002
Dipole moment mu (Debye): 2.059
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 852.6955
Zero-point vibrational energy (Hartree): 0.138777
Internal energy at 0 K (Hartree): -421.722497
Internal energy at 298.15 K (Hartree): -421.716842
Enthalpy at 298.15 K (Hartree): -421.715898
Free energy at 298.15 K (Hartree): -421.752184
Heat capacity at 298.15 K (cal/mol K): 24.94
Atomization energy at 0 K (kcal/mol): -1671.527726259
Atomization energy at 298.15 K (kcal/mol): -1683.0889520751
Atomization enthalpy at 298.15 K (kcal/mol): -1692.571868083
Atomization free energy at 298.15 K (kcal/mol): -1554.016625865