Molecule SMILES: CC(C)COC1CC1
Rotational constants A, B, C (GHz): 4.92466, 0.92832, 0.87588
Dipole moment mu (Debye): 0.8981
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1429.2902
Zero-point vibrational energy (Hartree): 0.198296
Internal energy at 0 K (Hartree): -350.189808
Internal energy at 298.15 K (Hartree): -350.180181
Enthalpy at 298.15 K (Hartree): -350.179237
Free energy at 298.15 K (Hartree): -350.224782
Heat capacity at 298.15 K (cal/mol K): 35.076
Atomization energy at 0 K (kcal/mol): -2004.2656285271
Atomization energy at 298.15 K (kcal/mol): -2017.7771523151
Atomization enthalpy at 298.15 K (kcal/mol): -2030.225675857
Atomization free energy at 298.15 K (kcal/mol): -1859.342424977