Molecule SMILES: CC1OCC1C(C)(C)O
Rotational constants A, B, C (GHz): 2.33707, 1.43821, 1.14635
Dipole moment mu (Debye): 2.1229
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1205.1899
Zero-point vibrational energy (Hartree): 0.203641
Internal energy at 0 K (Hartree): -425.413925
Internal energy at 298.15 K (Hartree): -425.403813
Enthalpy at 298.15 K (Hartree): -425.402869
Free energy at 298.15 K (Hartree): -425.448028
Heat capacity at 298.15 K (cal/mol K): 38.981
Atomization energy at 0 K (kcal/mol): -2104.3771593691
Atomization energy at 298.15 K (kcal/mol): -2118.4728940361
Atomization enthalpy at 298.15 K (kcal/mol): -2131.513786074
Atomization free energy at 298.15 K (kcal/mol): -1949.5242534031