Molecule SMILES: C1OC1C12CC1OC2
Rotational constants A, B, C (GHz): 5.2301, 1.48936, 1.36176
Dipole moment mu (Debye): 2.0005
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 915.9478
Zero-point vibrational energy (Hartree): 0.13034
Internal energy at 0 K (Hartree): -383.663593
Internal energy at 298.15 K (Hartree): -383.656689
Enthalpy at 298.15 K (Hartree): -383.655745
Free energy at 298.15 K (Hartree): -383.694983
Heat capacity at 298.15 K (cal/mol K): 26.069
Atomization energy at 0 K (kcal/mol): -1538.412987071
Atomization energy at 298.15 K (kcal/mol): -1548.301273893
Atomization enthalpy at 298.15 K (kcal/mol): -1557.191821405
Atomization free energy at 298.15 K (kcal/mol): -1431.0976529091