Molecule SMILES: CC12CC1OCC2O
Rotational constants A, B, C (GHz): 2.53193, 2.44334, 1.601
Dipole moment mu (Debye): 1.3775
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 862.2023
Zero-point vibrational energy (Hartree): 0.153934
Internal energy at 0 K (Hartree): -384.925548
Internal energy at 298.15 K (Hartree): -384.917849
Enthalpy at 298.15 K (Hartree): -384.916905
Free energy at 298.15 K (Hartree): -384.957062
Heat capacity at 298.15 K (cal/mol K): 29.825
Atomization energy at 0 K (kcal/mol): -1702.449487252
Atomization energy at 298.15 K (kcal/mol): -1713.616009907
Atomization enthalpy at 298.15 K (kcal/mol): -1723.692549429
Atomization free energy at 298.15 K (kcal/mol): -1581.8410024341