Molecule SMILES: CC12OCCC3CC1C23
Rotational constants A, B, C (GHz): 2.5603, 1.89454, 1.39263
Dipole moment mu (Debye): 1.307
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1015.8361
Zero-point vibrational energy (Hartree): 0.184782
Internal energy at 0 K (Hartree): -387.067922
Internal energy at 298.15 K (Hartree): -387.060351
Enthalpy at 298.15 K (Hartree): -387.059407
Free energy at 298.15 K (Hartree): -387.0994
Heat capacity at 298.15 K (cal/mol K): 31.354
Atomization energy at 0 K (kcal/mol): -2024.2756355191
Atomization energy at 298.15 K (kcal/mol): -2038.1893925761
Atomization enthalpy at 298.15 K (kcal/mol): -2050.044292604
Atomization free energy at 298.15 K (kcal/mol): -1881.402503872