Molecule SMILES: COC(C)C1CC1(C)O
Rotational constants A, B, C (GHz): 2.64491, 1.07486, 0.88335
Dipole moment mu (Debye): 1.0328
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1428.6317
Zero-point vibrational energy (Hartree): 0.202228
Internal energy at 0 K (Hartree): -425.404919
Internal energy at 298.15 K (Hartree): -425.393986
Enthalpy at 298.15 K (Hartree): -425.393042
Free energy at 298.15 K (Hartree): -425.440892
Heat capacity at 298.15 K (cal/mol K): 40.311
Atomization energy at 0 K (kcal/mol): -2098.7258133151
Atomization energy at 298.15 K (kcal/mol): -2112.306363093
Atomization enthalpy at 298.15 K (kcal/mol): -2125.347255131
Atomization free energy at 298.15 K (kcal/mol): -1945.046349179