Molecule SMILES: CC12OCC3CCC1C23
Rotational constants A, B, C (GHz): 2.83639, 1.76799, 1.44023
Dipole moment mu (Debye): 1.3876
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1005.1902
Zero-point vibrational energy (Hartree): 0.185259
Internal energy at 0 K (Hartree): -387.101912
Internal energy at 298.15 K (Hartree): -387.094439
Enthalpy at 298.15 K (Hartree): -387.093495
Free energy at 298.15 K (Hartree): -387.133363
Heat capacity at 298.15 K (cal/mol K): 30.786
Atomization energy at 0 K (kcal/mol): -2045.6046664291
Atomization energy at 298.15 K (kcal/mol): -2059.5799193681
Atomization enthalpy at 298.15 K (kcal/mol): -2071.434819396
Atomization free energy at 298.15 K (kcal/mol): -1902.714592039