Molecule SMILES: CC1OC2COC1C2
Rotational constants A, B, C (GHz): 3.3241, 2.24374, 2.04852
Dipole moment mu (Debye): 1.2458
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 774.841
Zero-point vibrational energy (Hartree): 0.156099
Internal energy at 0 K (Hartree): -384.946763
Internal energy at 298.15 K (Hartree): -384.940211
Enthalpy at 298.15 K (Hartree): -384.939267
Free energy at 298.15 K (Hartree): -384.977107
Heat capacity at 298.15 K (cal/mol K): 26.51
Atomization energy at 0 K (kcal/mol): -1715.762090687
Atomization energy at 298.15 K (kcal/mol): -1727.648366165
Atomization enthalpy at 298.15 K (kcal/mol): -1737.724905687
Atomization free energy at 298.15 K (kcal/mol): -1594.419420339