Molecule SMILES: CCC(C)OC1CC1C
Rotational constants A, B, C (GHz): 2.47634, 0.96722, 0.78829
Dipole moment mu (Debye): 0.9035
Isotropic polarizability alpha (Bohr^3): 90.26
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1610.6851
Zero-point vibrational energy (Hartree): 0.226204
Internal energy at 0 K (Hartree): -389.482859
Internal energy at 298.15 K (Hartree): -389.471736
Enthalpy at 298.15 K (Hartree): -389.470792
Free energy at 298.15 K (Hartree): -389.519775
Heat capacity at 298.15 K (cal/mol K): 40.739
Atomization energy at 0 K (kcal/mol): -2283.9670976241
Atomization energy at 298.15 K (kcal/mol): -2299.2061536891
Atomization enthalpy at 298.15 K (kcal/mol): -2313.433037737
Atomization free energy at 298.15 K (kcal/mol): -2117.764436375