Molecule SMILES: CC(C)(CCO)C1CC1
Rotational constants A, B, C (GHz): 2.81709, 0.8735, 0.80465
Dipole moment mu (Debye): 1.3271
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3392
Electronic spatial extent r2 (Bohr^2): 1583.267
Zero-point vibrational energy (Hartree): 0.226808
Internal energy at 0 K (Hartree): -389.475148
Internal energy at 298.15 K (Hartree): -389.464042
Enthalpy at 298.15 K (Hartree): -389.463098
Free energy at 298.15 K (Hartree): -389.511652
Heat capacity at 298.15 K (cal/mol K): 41.343
Atomization energy at 0 K (kcal/mol): -2279.128375725
Atomization energy at 298.15 K (kcal/mol): -2294.3780994431
Atomization enthalpy at 298.15 K (kcal/mol): -2308.604983491
Atomization free energy at 298.15 K (kcal/mol): -2112.6671807681