Molecule SMILES: CC12OCC1CC2O
Rotational constants A, B, C (GHz): 2.62177, 2.26423, 1.88197
Dipole moment mu (Debye): 2.4666
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 830.7979
Zero-point vibrational energy (Hartree): 0.153818
Internal energy at 0 K (Hartree): -384.912528
Internal energy at 298.15 K (Hartree): -384.905031
Enthalpy at 298.15 K (Hartree): -384.904087
Free energy at 298.15 K (Hartree): -384.944032
Heat capacity at 298.15 K (cal/mol K): 29.169
Atomization energy at 0 K (kcal/mol): -1694.2793200721
Atomization energy at 298.15 K (kcal/mol): -1705.572599545
Atomization enthalpy at 298.15 K (kcal/mol): -1715.649139067
Atomization free energy at 298.15 K (kcal/mol): -1573.664560164