Molecule SMILES: C1OCC11C2C3OC2C13
Rotational constants A, B, C (GHz): 5.15658, 1.21312, 1.13161
Dipole moment mu (Debye): 0.0171
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1067.7838
Zero-point vibrational energy (Hartree): 0.135873
Internal energy at 0 K (Hartree): -421.695473
Internal energy at 298.15 K (Hartree): -421.688602
Enthalpy at 298.15 K (Hartree): -421.687658
Free energy at 298.15 K (Hartree): -421.727215
Heat capacity at 298.15 K (cal/mol K): 26.935
Atomization energy at 0 K (kcal/mol): -1654.5699230431
Atomization energy at 298.15 K (kcal/mol): -1665.368097915
Atomization enthalpy at 298.15 K (kcal/mol): -1674.851013923
Atomization free energy at 298.15 K (kcal/mol): -1538.3483536441