Molecule SMILES: CC(CCO)CC1CC1
Rotational constants A, B, C (GHz): 3.77653, 0.60805, 0.57311
Dipole moment mu (Debye): 1.3991
Isotropic polarizability alpha (Bohr^3): 89.89
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3416
Electronic spatial extent r2 (Bohr^2): 2034.1284
Zero-point vibrational energy (Hartree): 0.227643
Internal energy at 0 K (Hartree): -389.477422
Internal energy at 298.15 K (Hartree): -389.466372
Enthalpy at 298.15 K (Hartree): -389.465428
Free energy at 298.15 K (Hartree): -389.514627
Heat capacity at 298.15 K (cal/mol K): 40.161
Atomization energy at 0 K (kcal/mol): -2280.555331191
Atomization energy at 298.15 K (kcal/mol): -2295.840195413
Atomization enthalpy at 298.15 K (kcal/mol): -2310.067079461
Atomization free energy at 298.15 K (kcal/mol): -2114.5340200431