Molecule SMILES: OC1COC2C3OC3C12
Rotational constants A, B, C (GHz): 2.48274, 2.072, 1.50447
Dipole moment mu (Debye): 2.2741
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 900.407
Zero-point vibrational energy (Hartree): 0.137479
Internal energy at 0 K (Hartree): -458.912271
Internal energy at 298.15 K (Hartree): -458.905324
Enthalpy at 298.15 K (Hartree): -458.90438
Free energy at 298.15 K (Hartree): -458.943568
Heat capacity at 298.15 K (cal/mol K): 27.88
Atomization energy at 0 K (kcal/mol): -1653.9367664621
Atomization energy at 298.15 K (kcal/mol): -1664.6866231411
Atomization enthalpy at 298.15 K (kcal/mol): -1674.169539149
Atomization free energy at 298.15 K (kcal/mol): -1537.1799318861