Molecule SMILES: CC12OCCC3C1CC23
Rotational constants A, B, C (GHz): 2.59495, 2.00724, 1.35719
Dipole moment mu (Debye): 1.1255
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0977
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1007.7231
Zero-point vibrational energy (Hartree): 0.184873
Internal energy at 0 K (Hartree): -387.053436
Internal energy at 298.15 K (Hartree): -387.046052
Enthalpy at 298.15 K (Hartree): -387.045108
Free energy at 298.15 K (Hartree): -387.084714
Heat capacity at 298.15 K (cal/mol K): 30.897
Atomization energy at 0 K (kcal/mol): -2015.185540145
Atomization energy at 298.15 K (kcal/mol): -2029.216641385
Atomization enthalpy at 298.15 K (kcal/mol): -2041.071541413
Atomization free energy at 298.15 K (kcal/mol): -1872.186906698