Molecule SMILES: C1C2CC3COC3CC12
Rotational constants A, B, C (GHz): 2.57711, 1.74377, 1.48241
Dipole moment mu (Debye): 1.7514
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1001.4066
Zero-point vibrational energy (Hartree): 0.186303
Internal energy at 0 K (Hartree): -387.073471
Internal energy at 298.15 K (Hartree): -387.06622
Enthalpy at 298.15 K (Hartree): -387.065276
Free energy at 298.15 K (Hartree): -387.104814
Heat capacity at 298.15 K (cal/mol K): 29.955
Atomization energy at 0 K (kcal/mol): -2027.75768296
Atomization energy at 298.15 K (kcal/mol): -2041.8722428971
Atomization enthalpy at 298.15 K (kcal/mol): -2053.727142925
Atomization free energy at 298.15 K (kcal/mol): -1884.799837598