Molecule SMILES: CC1CC2OC(C)C1O2
Rotational constants A, B, C (GHz): 2.08285, 1.97508, 1.39092
Dipole moment mu (Debye): 1.8171
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1041.8785
Zero-point vibrational energy (Hartree): 0.184237
Internal energy at 0 K (Hartree): -424.240215
Internal energy at 298.15 K (Hartree): -424.232066
Enthalpy at 298.15 K (Hartree): -424.231122
Free energy at 298.15 K (Hartree): -424.272698
Heat capacity at 298.15 K (cal/mol K): 32.246
Atomization energy at 0 K (kcal/mol): -1995.715190893
Atomization energy at 298.15 K (kcal/mol): -2009.265620239
Atomization enthalpy at 298.15 K (kcal/mol): -2021.1205202671
Atomization free energy at 298.15 K (kcal/mol): -1853.216682119