Molecule SMILES: C1OC2CC1OCC2
Rotational constants A, B, C (GHz): 2.94349, 2.59539, 2.13504
Dipole moment mu (Debye): 0.8002
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 746.5108
Zero-point vibrational energy (Hartree): 0.157775
Internal energy at 0 K (Hartree): -384.949998
Internal energy at 298.15 K (Hartree): -384.943905
Enthalpy at 298.15 K (Hartree): -384.942961
Free energy at 298.15 K (Hartree): -384.979846
Heat capacity at 298.15 K (cal/mol K): 25.252
Atomization energy at 0 K (kcal/mol): -1717.7920823021
Atomization energy at 298.15 K (kcal/mol): -1729.966384411
Atomization enthalpy at 298.15 K (kcal/mol): -1740.042923933
Atomization free energy at 298.15 K (kcal/mol): -1596.13816749