Molecule SMILES: CC1CC11OC(C)C1O
Rotational constants A, B, C (GHz): 2.43996, 1.30181, 1.16708
Dipole moment mu (Debye): 0.5849
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1209.211
Zero-point vibrational energy (Hartree): 0.18026
Internal energy at 0 K (Hartree): -424.199529
Internal energy at 298.15 K (Hartree): -424.189751
Enthalpy at 298.15 K (Hartree): -424.188807
Free energy at 298.15 K (Hartree): -424.234254
Heat capacity at 298.15 K (cal/mol K): 36.489
Atomization energy at 0 K (kcal/mol): -1970.1843597191
Atomization energy at 298.15 K (kcal/mol): -1982.712576904
Atomization enthalpy at 298.15 K (kcal/mol): -1994.567476932
Atomization free energy at 298.15 K (kcal/mol): -1829.0927261231