Molecule SMILES: C1CC11COC2COC12
Rotational constants A, B, C (GHz): 3.04013, 1.58036, 1.27016
Dipole moment mu (Debye): 0.9016
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1035.5674
Zero-point vibrational energy (Hartree): 0.160877
Internal energy at 0 K (Hartree): -422.994492
Internal energy at 298.15 K (Hartree): -422.987056
Enthalpy at 298.15 K (Hartree): -422.986111
Free energy at 298.15 K (Hartree): -423.026508
Heat capacity at 298.15 K (cal/mol K): 29.306
Atomization energy at 0 K (kcal/mol): -1841.8644168001
Atomization energy at 298.15 K (kcal/mol): -1854.085154575
Atomization enthalpy at 298.15 K (kcal/mol): -1864.753435084
Atomization free energy at 298.15 K (kcal/mol): -1712.443823095