Molecule SMILES: C1C2CCOCC1O2
Rotational constants A, B, C (GHz): 2.96409, 2.60766, 1.86185
Dipole moment mu (Debye): 0.8665
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 779.6014
Zero-point vibrational energy (Hartree): 0.156867
Internal energy at 0 K (Hartree): -384.927259
Internal energy at 298.15 K (Hartree): -384.920906
Enthalpy at 298.15 K (Hartree): -384.919961
Free energy at 298.15 K (Hartree): -384.957367
Heat capacity at 298.15 K (cal/mol K): 25.917
Atomization energy at 0 K (kcal/mol): -1703.5231551511
Atomization energy at 298.15 K (kcal/mol): -1715.53430492
Atomization enthalpy at 298.15 K (kcal/mol): -1725.610216933
Atomization free energy at 298.15 K (kcal/mol): -1582.032392679