Molecule SMILES: C1OC23CC4C2COC134
Rotational constants A, B, C (GHz): 2.78926, 2.27885, 1.72266
Dipole moment mu (Debye): 1.9587
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 833.9573
Zero-point vibrational energy (Hartree): 0.137352
Internal energy at 0 K (Hartree): -421.690341
Internal energy at 298.15 K (Hartree): -421.684186
Enthalpy at 298.15 K (Hartree): -421.683242
Free energy at 298.15 K (Hartree): -421.720396
Heat capacity at 298.15 K (cal/mol K): 26.354
Atomization energy at 0 K (kcal/mol): -1651.3495468551
Atomization energy at 298.15 K (kcal/mol): -1662.597018171
Atomization enthalpy at 298.15 K (kcal/mol): -1672.079934179
Atomization free energy at 298.15 K (kcal/mol): -1534.069369773