Molecule SMILES: C1OCC1C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.84574, 1.17959, 1.12862
Dipole moment mu (Debye): 1.9084
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1142.2426
Zero-point vibrational energy (Hartree): 0.159593
Internal energy at 0 K (Hartree): -422.930337
Internal energy at 298.15 K (Hartree): -422.922581
Enthalpy at 298.15 K (Hartree): -422.921637
Free energy at 298.15 K (Hartree): -422.963716
Heat capacity at 298.15 K (cal/mol K): 29.455
Atomization energy at 0 K (kcal/mol): -1801.6065769051
Atomization energy at 298.15 K (kcal/mol): -1813.6265118
Atomization enthalpy at 298.15 K (kcal/mol): -1824.295419818
Atomization free energy at 298.15 K (kcal/mol): -1673.0412779671