Molecule SMILES: CC(C)OCC1(CC1)C
Rotational constants A, B, C (GHz): 3.18028, 0.82363, 0.73203
Dipole moment mu (Debye): 0.9052
Isotropic polarizability alpha (Bohr^3): 90.51
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1706.3015
Zero-point vibrational energy (Hartree): 0.226087
Internal energy at 0 K (Hartree): -389.485063
Internal energy at 298.15 K (Hartree): -389.473979
Enthalpy at 298.15 K (Hartree): -389.473035
Free energy at 298.15 K (Hartree): -389.521933
Heat capacity at 298.15 K (cal/mol K): 40.881
Atomization energy at 0 K (kcal/mol): -2285.3501274601
Atomization energy at 298.15 K (kcal/mol): -2300.613656376
Atomization enthalpy at 298.15 K (kcal/mol): -2314.840540424
Atomization free energy at 298.15 K (kcal/mol): -2119.118600797