Molecule SMILES: OCC1C2OC3C2C13O
Rotational constants A, B, C (GHz): 2.64821, 1.67554, 1.27058
Dipole moment mu (Debye): 2.0031
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1000.6137
Zero-point vibrational energy (Hartree): 0.135401
Internal energy at 0 K (Hartree): -458.87468
Internal energy at 298.15 K (Hartree): -458.866892
Enthalpy at 298.15 K (Hartree): -458.865948
Free energy at 298.15 K (Hartree): -458.906851
Heat capacity at 298.15 K (cal/mol K): 30.594
Atomization energy at 0 K (kcal/mol): -1630.3480756431
Atomization energy at 298.15 K (kcal/mol): -1640.570197253
Atomization enthalpy at 298.15 K (kcal/mol): -1650.053113261
Atomization free energy at 298.15 K (kcal/mol): -1514.139683933