Molecule SMILES: COC1C2OC3CC3C12
Rotational constants A, B, C (GHz): 2.88171, 1.50183, 1.4184
Dipole moment mu (Debye): 0.9683
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1025.4972
Zero-point vibrational energy (Hartree): 0.159726
Internal energy at 0 K (Hartree): -422.967343
Internal energy at 298.15 K (Hartree): -422.959505
Enthalpy at 298.15 K (Hartree): -422.958561
Free energy at 298.15 K (Hartree): -422.999773
Heat capacity at 298.15 K (cal/mol K): 30.482
Atomization energy at 0 K (kcal/mol): -1824.8281749591
Atomization energy at 298.15 K (kcal/mol): -1836.796654116
Atomization enthalpy at 298.15 K (kcal/mol): -1847.465562134
Atomization free energy at 298.15 K (kcal/mol): -1695.6673699801