Molecule SMILES: OC1CC2C3OC3C12
Rotational constants A, B, C (GHz): 3.51332, 2.35123, 1.9532
Dipole moment mu (Debye): 2.759
Isotropic polarizability alpha (Bohr^3): 62.49
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 736.1343
Zero-point vibrational energy (Hartree): 0.131517
Internal energy at 0 K (Hartree): -383.671733
Internal energy at 298.15 K (Hartree): -383.665541
Enthalpy at 298.15 K (Hartree): -383.664596
Free energy at 298.15 K (Hartree): -383.701732
Heat capacity at 298.15 K (cal/mol K): 25.429
Atomization energy at 0 K (kcal/mol): -1543.5209103311
Atomization energy at 298.15 K (kcal/mol): -1553.8559835611
Atomization enthalpy at 298.15 K (kcal/mol): -1562.745903564
Atomization free energy at 298.15 K (kcal/mol): -1435.3327111501