Molecule SMILES: CC12COC3(C)C1CC23
Rotational constants A, B, C (GHz): 2.86551, 1.80241, 1.30487
Dipole moment mu (Debye): 1.3675
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1039.0183
Zero-point vibrational energy (Hartree): 0.182836
Internal energy at 0 K (Hartree): -387.061353
Internal energy at 298.15 K (Hartree): -387.053348
Enthalpy at 298.15 K (Hartree): -387.052404
Free energy at 298.15 K (Hartree): -387.093105
Heat capacity at 298.15 K (cal/mol K): 32.748
Atomization energy at 0 K (kcal/mol): -2020.153528898
Atomization energy at 298.15 K (kcal/mol): -2033.7949470491
Atomization enthalpy at 298.15 K (kcal/mol): -2045.649847077
Atomization free energy at 298.15 K (kcal/mol): -1877.452334717