Molecule SMILES: C1CC2(O1)C1CC2OC1
Rotational constants A, B, C (GHz): 3.37461, 1.55021, 1.37111
Dipole moment mu (Debye): 2.9166
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 999.1712
Zero-point vibrational energy (Hartree): 0.161229
Internal energy at 0 K (Hartree): -422.982944
Internal energy at 298.15 K (Hartree): -422.975817
Enthalpy at 298.15 K (Hartree): -422.974873
Free energy at 298.15 K (Hartree): -423.014532
Heat capacity at 298.15 K (cal/mol K): 28.605
Atomization energy at 0 K (kcal/mol): -1834.617942868
Atomization energy at 298.15 K (kcal/mol): -1847.032580924
Atomization enthalpy at 298.15 K (kcal/mol): -1857.701488942
Atomization free energy at 298.15 K (kcal/mol): -1704.928775311