Molecule SMILES: C1C2OC3(CCCC3)C12
Rotational constants A, B, C (GHz): 3.80975, 1.28349, 1.17054
Dipole moment mu (Debye): 1.4736
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1139.764
Zero-point vibrational energy (Hartree): 0.184052
Internal energy at 0 K (Hartree): -387.067036
Internal energy at 298.15 K (Hartree): -387.059249
Enthalpy at 298.15 K (Hartree): -387.058305
Free energy at 298.15 K (Hartree): -387.099774
Heat capacity at 298.15 K (cal/mol K): 31.307
Atomization energy at 0 K (kcal/mol): -2023.719662545
Atomization energy at 298.15 K (kcal/mol): -2037.4978776581
Atomization enthalpy at 298.15 K (kcal/mol): -2049.352777686
Atomization free energy at 298.15 K (kcal/mol): -1881.637192238