Molecule SMILES: C1OC2C3CC4OC3C124
Rotational constants A, B, C (GHz): 3.3979, 1.81235, 1.65116
Dipole moment mu (Debye): 0.6459
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 860.693
Zero-point vibrational energy (Hartree): 0.137224
Internal energy at 0 K (Hartree): -421.685123
Internal energy at 298.15 K (Hartree): -421.678949
Enthalpy at 298.15 K (Hartree): -421.678004
Free energy at 298.15 K (Hartree): -421.715307
Heat capacity at 298.15 K (cal/mol K): 26.256
Atomization energy at 0 K (kcal/mol): -1648.075204893
Atomization energy at 298.15 K (kcal/mol): -1659.3107535381
Atomization enthalpy at 298.15 K (kcal/mol): -1668.793042037
Atomization free energy at 298.15 K (kcal/mol): -1530.875976472