Molecule SMILES: CC1OC(C)C2CC1O2
Rotational constants A, B, C (GHz): 2.1272, 1.96889, 1.42068
Dipole moment mu (Debye): 1.247
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1034.4142
Zero-point vibrational energy (Hartree): 0.183153
Internal energy at 0 K (Hartree): -424.218097
Internal energy at 298.15 K (Hartree): -424.20983
Enthalpy at 298.15 K (Hartree): -424.208886
Free energy at 298.15 K (Hartree): -424.250525
Heat capacity at 298.15 K (cal/mol K): 32.843
Atomization energy at 0 K (kcal/mol): -1981.8359468311
Atomization energy at 298.15 K (kcal/mol): -1995.312330115
Atomization enthalpy at 298.15 K (kcal/mol): -2007.167230143
Atomization free energy at 298.15 K (kcal/mol): -1839.302925062