Molecule SMILES: OC1CC2COC1OC2
Rotational constants A, B, C (GHz): 2.5546, 1.68871, 1.66427
Dipole moment mu (Debye): 2.6105
Isotropic polarizability alpha (Bohr^3): 69.0
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 941.0308
Zero-point vibrational energy (Hartree): 0.162595
Internal energy at 0 K (Hartree): -460.171764
Internal energy at 298.15 K (Hartree): -460.164483
Enthalpy at 298.15 K (Hartree): -460.163539
Free energy at 298.15 K (Hartree): -460.203534
Heat capacity at 298.15 K (cal/mol K): 29.288
Atomization energy at 0 K (kcal/mol): -1816.4283394851
Atomization energy at 298.15 K (kcal/mol): -1828.745713646
Atomization enthalpy at 298.15 K (kcal/mol): -1839.414621664
Atomization free energy at 298.15 K (kcal/mol): -1686.5973548941