Molecule SMILES: OC12CC3C1CCOC23
Rotational constants A, B, C (GHz): 2.71926, 1.6502, 1.57925
Dipole moment mu (Debye): 1.437
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 961.7735
Zero-point vibrational energy (Hartree): 0.16148
Internal energy at 0 K (Hartree): -422.985713
Internal energy at 298.15 K (Hartree): -422.978479
Enthalpy at 298.15 K (Hartree): -422.977534
Free energy at 298.15 K (Hartree): -423.01697
Heat capacity at 298.15 K (cal/mol K): 29.691
Atomization energy at 0 K (kcal/mol): -1836.355515289
Atomization energy at 298.15 K (kcal/mol): -1848.703009882
Atomization enthalpy at 298.15 K (kcal/mol): -1859.371290391
Atomization free energy at 298.15 K (kcal/mol): -1706.4586422531