Molecule SMILES: CC1COC11COC1
Rotational constants A, B, C (GHz): 3.37686, 1.79806, 1.45884
Dipole moment mu (Debye): 2.5675
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 919.8977
Zero-point vibrational energy (Hartree): 0.153336
Internal energy at 0 K (Hartree): -384.900518
Internal energy at 298.15 K (Hartree): -384.892706
Enthalpy at 298.15 K (Hartree): -384.891762
Free energy at 298.15 K (Hartree): -384.933256
Heat capacity at 298.15 K (cal/mol K): 28.562
Atomization energy at 0 K (kcal/mol): -1686.742936982
Atomization energy at 298.15 K (kcal/mol): -1697.83855112
Atomization enthalpy at 298.15 K (kcal/mol): -1707.9150906421
Atomization free energy at 298.15 K (kcal/mol): -1566.90252318