Molecule SMILES: OCCC12CC1C1CC21
Rotational constants A, B, C (GHz): 3.84168, 0.92939, 0.86238
Dipole moment mu (Debye): 1.1272
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1413.26
Zero-point vibrational energy (Hartree): 0.182153
Internal energy at 0 K (Hartree): -387.011592
Internal energy at 298.15 K (Hartree): -387.002816
Enthalpy at 298.15 K (Hartree): -387.001871
Free energy at 298.15 K (Hartree): -387.045322
Heat capacity at 298.15 K (cal/mol K): 34.067
Atomization energy at 0 K (kcal/mol): -1988.9280535491
Atomization energy at 298.15 K (kcal/mol): -2002.0856622611
Atomization enthalpy at 298.15 K (kcal/mol): -2013.93993478
Atomization free energy at 298.15 K (kcal/mol): -1847.46807217