Molecule SMILES: CC12OC3CC1CC2O3
Rotational constants A, B, C (GHz): 2.53126, 2.0415, 1.80925
Dipole moment mu (Debye): 1.7722
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 888.874
Zero-point vibrational energy (Hartree): 0.161911
Internal energy at 0 K (Hartree): -423.038167
Internal energy at 298.15 K (Hartree): -423.031442
Enthalpy at 298.15 K (Hartree): -423.030498
Free energy at 298.15 K (Hartree): -423.068774
Heat capacity at 298.15 K (cal/mol K): 28.459
Atomization energy at 0 K (kcal/mol): -1869.2708723751
Atomization energy at 298.15 K (kcal/mol): -1881.9377690491
Atomization enthalpy at 298.15 K (kcal/mol): -1892.606677067
Atomization free energy at 298.15 K (kcal/mol): -1738.966118489