Molecule SMILES: CCC1OC1C(C)(C)O
Rotational constants A, B, C (GHz): 2.96108, 0.97013, 0.909
Dipole moment mu (Debye): 2.6055
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1464.6359
Zero-point vibrational energy (Hartree): 0.202324
Internal energy at 0 K (Hartree): -425.414686
Internal energy at 298.15 K (Hartree): -425.403883
Enthalpy at 298.15 K (Hartree): -425.402939
Free energy at 298.15 K (Hartree): -425.450495
Heat capacity at 298.15 K (cal/mol K): 40.216
Atomization energy at 0 K (kcal/mol): -2104.8546937181
Atomization energy at 298.15 K (kcal/mol): -2118.516819666
Atomization enthalpy at 298.15 K (kcal/mol): -2131.557711704
Atomization free energy at 298.15 K (kcal/mol): -1951.072318106