Molecule SMILES: C1CC11CC2COC1O2
Rotational constants A, B, C (GHz): 3.20832, 1.57045, 1.46143
Dipole moment mu (Debye): 1.7794
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3357
Electronic spatial extent r2 (Bohr^2): 979.8263
Zero-point vibrational energy (Hartree): 0.161855
Internal energy at 0 K (Hartree): -423.018393
Internal energy at 298.15 K (Hartree): -423.011423
Enthalpy at 298.15 K (Hartree): -423.010479
Free energy at 298.15 K (Hartree): -423.049668
Heat capacity at 298.15 K (cal/mol K): 28.589
Atomization energy at 0 K (kcal/mol): -1856.8625094091
Atomization energy at 298.15 K (kcal/mol): -1869.3756663781
Atomization enthalpy at 298.15 K (kcal/mol): -1880.044574396
Atomization free energy at 298.15 K (kcal/mol): -1726.9769315351