Molecule SMILES: C1CC23CCC12COC3
Rotational constants A, B, C (GHz): 2.37556, 1.79869, 1.72477
Dipole moment mu (Debye): 1.4991
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 966.2872
Zero-point vibrational energy (Hartree): 0.185023
Internal energy at 0 K (Hartree): -387.062546
Internal energy at 298.15 K (Hartree): -387.055134
Enthalpy at 298.15 K (Hartree): -387.05419
Free energy at 298.15 K (Hartree): -387.094244
Heat capacity at 298.15 K (cal/mol K): 30.435
Atomization energy at 0 K (kcal/mol): -2020.9021471351
Atomization energy at 298.15 K (kcal/mol): -2034.9156781231
Atomization enthalpy at 298.15 K (kcal/mol): -2046.770578151
Atomization free energy at 298.15 K (kcal/mol): -1878.1670674681