Molecule SMILES: COC12CC1OCC2O
Rotational constants A, B, C (GHz): 2.49892, 1.56624, 1.16496
Dipole moment mu (Debye): 1.7917
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1098.8842
Zero-point vibrational energy (Hartree): 0.158375
Internal energy at 0 K (Hartree): -460.125552
Internal energy at 298.15 K (Hartree): -460.116776
Enthalpy at 298.15 K (Hartree): -460.115832
Free energy at 298.15 K (Hartree): -460.158769
Heat capacity at 298.15 K (cal/mol K): 33.215
Atomization energy at 0 K (kcal/mol): -1787.4298935771
Atomization energy at 298.15 K (kcal/mol): -1798.809141783
Atomization enthalpy at 298.15 K (kcal/mol): -1809.478049801
Atomization free energy at 298.15 K (kcal/mol): -1658.5069145091