Molecule SMILES: C1OC2C3OC4C1C2C34
Rotational constants A, B, C (GHz): 2.96519, 2.15548, 2.05933
Dipole moment mu (Debye): 2.5409
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 784.3322
Zero-point vibrational energy (Hartree): 0.139549
Internal energy at 0 K (Hartree): -421.771826
Internal energy at 298.15 K (Hartree): -421.766225
Enthalpy at 298.15 K (Hartree): -421.765281
Free energy at 298.15 K (Hartree): -421.80152
Heat capacity at 298.15 K (cal/mol K): 24.287
Atomization energy at 0 K (kcal/mol): -1702.48211772
Atomization energy at 298.15 K (kcal/mol): -1714.077229022
Atomization enthalpy at 298.15 K (kcal/mol): -1723.56014503
Atomization free energy at 298.15 K (kcal/mol): -1584.975409889