Molecule SMILES: COC12COC3C1CC23
Rotational constants A, B, C (GHz): 2.7858, 1.76035, 1.31118
Dipole moment mu (Debye): 1.4621
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1009.0186
Zero-point vibrational energy (Hartree): 0.160205
Internal energy at 0 K (Hartree): -422.966659
Internal energy at 298.15 K (Hartree): -422.959102
Enthalpy at 298.15 K (Hartree): -422.958158
Free energy at 298.15 K (Hartree): -422.99879
Heat capacity at 298.15 K (cal/mol K): 29.706
Atomization energy at 0 K (kcal/mol): -1824.398958803
Atomization energy at 298.15 K (kcal/mol): -1836.543767989
Atomization enthalpy at 298.15 K (kcal/mol): -1847.2126760071
Atomization free energy at 298.15 K (kcal/mol): -1695.050528633