Molecule SMILES: C1OC2C3CC12OCC3
Rotational constants A, B, C (GHz): 2.79149, 1.83755, 1.64552
Dipole moment mu (Debye): 2.0021
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 918.3957
Zero-point vibrational energy (Hartree): 0.160954
Internal energy at 0 K (Hartree): -422.906328
Internal energy at 298.15 K (Hartree): -422.899507
Enthalpy at 298.15 K (Hartree): -422.898563
Free energy at 298.15 K (Hartree): -422.937033
Heat capacity at 298.15 K (cal/mol K): 28.832
Atomization energy at 0 K (kcal/mol): -1786.540713324
Atomization energy at 298.15 K (kcal/mol): -1799.1473691341
Atomization enthalpy at 298.15 K (kcal/mol): -1809.816277152
Atomization free energy at 298.15 K (kcal/mol): -1656.29745532