Molecule SMILES: CC1OC2CC(C)(O)C12
Rotational constants A, B, C (GHz): 2.59347, 1.52449, 1.21136
Dipole moment mu (Debye): 2.4792
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1121.6208
Zero-point vibrational energy (Hartree): 0.18086
Internal energy at 0 K (Hartree): -424.197892
Internal energy at 298.15 K (Hartree): -424.188824
Enthalpy at 298.15 K (Hartree): -424.18788
Free energy at 298.15 K (Hartree): -424.231215
Heat capacity at 298.15 K (cal/mol K): 35.416
Atomization energy at 0 K (kcal/mol): -1969.1571274861
Atomization energy at 298.15 K (kcal/mol): -1982.1308760611
Atomization enthalpy at 298.15 K (kcal/mol): -1993.985776089
Atomization free energy at 298.15 K (kcal/mol): -1827.1857262721