Molecule SMILES: CC12CC1OCC21CC1
Rotational constants A, B, C (GHz): 2.32332, 1.82014, 1.3005
Dipole moment mu (Debye): 1.4481
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1064.0635
Zero-point vibrational energy (Hartree): 0.183108
Internal energy at 0 K (Hartree): -387.065665
Internal energy at 298.15 K (Hartree): -387.057464
Enthalpy at 298.15 K (Hartree): -387.056519
Free energy at 298.15 K (Hartree): -387.097882
Heat capacity at 298.15 K (cal/mol K): 33.154
Atomization energy at 0 K (kcal/mol): -2022.8593477061
Atomization energy at 298.15 K (kcal/mol): -2036.377774093
Atomization enthalpy at 298.15 K (kcal/mol): -2048.232046612
Atomization free energy at 298.15 K (kcal/mol): -1880.4499452101