Molecule SMILES: CC1OC2CC1C(C)O2
Rotational constants A, B, C (GHz): 2.57894, 1.62287, 1.35527
Dipole moment mu (Debye): 2.3557
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1065.2119
Zero-point vibrational energy (Hartree): 0.184183
Internal energy at 0 K (Hartree): -424.24708
Internal energy at 298.15 K (Hartree): -424.23907
Enthalpy at 298.15 K (Hartree): -424.238126
Free energy at 298.15 K (Hartree): -424.279209
Heat capacity at 298.15 K (cal/mol K): 32.169
Atomization energy at 0 K (kcal/mol): -2000.0230401781
Atomization energy at 298.15 K (kcal/mol): -2013.6606932751
Atomization enthalpy at 298.15 K (kcal/mol): -2025.515593303
Atomization free energy at 298.15 K (kcal/mol): -1857.302393218