Molecule SMILES: C1C2OC3C4COC13C24
Rotational constants A, B, C (GHz): 3.48996, 2.02, 1.69576
Dipole moment mu (Debye): 1.2116
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 826.7027
Zero-point vibrational energy (Hartree): 0.138893
Internal energy at 0 K (Hartree): -421.752851
Internal energy at 298.15 K (Hartree): -421.747166
Enthalpy at 298.15 K (Hartree): -421.746222
Free energy at 298.15 K (Hartree): -421.782503
Heat capacity at 298.15 K (cal/mol K): 25.077
Atomization energy at 0 K (kcal/mol): -1690.5751344451
Atomization energy at 298.15 K (kcal/mol): -1702.117534991
Atomization enthalpy at 298.15 K (kcal/mol): -1711.600450999
Atomization free energy at 298.15 K (kcal/mol): -1573.0420712361