Molecule SMILES: COC12CC1C1OCC21
Rotational constants A, B, C (GHz): 3.45066, 1.33322, 1.18357
Dipole moment mu (Debye): 1.742
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1100.8948
Zero-point vibrational energy (Hartree): 0.158939
Internal energy at 0 K (Hartree): -422.946438
Internal energy at 298.15 K (Hartree): -422.938491
Enthalpy at 298.15 K (Hartree): -422.937547
Free energy at 298.15 K (Hartree): -422.978975
Heat capacity at 298.15 K (cal/mol K): 30.811
Atomization energy at 0 K (kcal/mol): -1811.7100993141
Atomization energy at 298.15 K (kcal/mol): -1823.6101799901
Atomization enthalpy at 298.15 K (kcal/mol): -1834.279088008
Atomization free energy at 298.15 K (kcal/mol): -1682.6164377981