Molecule SMILES: OC12CCC1C1OCC21
Rotational constants A, B, C (GHz): 2.70057, 1.70632, 1.45426
Dipole moment mu (Debye): 1.9316
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 974.3505
Zero-point vibrational energy (Hartree): 0.159855
Internal energy at 0 K (Hartree): -422.9651
Internal energy at 298.15 K (Hartree): -422.95754
Enthalpy at 298.15 K (Hartree): -422.956596
Free energy at 298.15 K (Hartree): -422.996964
Heat capacity at 298.15 K (cal/mol K): 30.446
Atomization energy at 0 K (kcal/mol): -1823.4206722721
Atomization energy at 298.15 K (kcal/mol): -1835.563598931
Atomization enthalpy at 298.15 K (kcal/mol): -1846.232506949
Atomization free energy at 298.15 K (kcal/mol): -1693.904697199