Molecule SMILES: OC1C2OC1C1CC2O1
Rotational constants A, B, C (GHz): 3.58629, 1.60434, 1.52958
Dipole moment mu (Debye): 1.6142
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 905.3188
Zero-point vibrational energy (Hartree): 0.138447
Internal energy at 0 K (Hartree): -458.887989
Internal energy at 298.15 K (Hartree): -458.881791
Enthalpy at 298.15 K (Hartree): -458.880847
Free energy at 298.15 K (Hartree): -458.918182
Heat capacity at 298.15 K (cal/mol K): 26.815
Atomization energy at 0 K (kcal/mol): -1638.6995929241
Atomization energy at 298.15 K (kcal/mol): -1649.919453844
Atomization enthalpy at 298.15 K (kcal/mol): -1659.402369852
Atomization free energy at 298.15 K (kcal/mol): -1521.249988412