Molecule SMILES: C1OC2C3OC3C12
Rotational constants A, B, C (GHz): 5.46676, 3.07046, 2.84264
Dipole moment mu (Debye): 2.8075
Isotropic polarizability alpha (Bohr^3): 52.09
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 534.309
Zero-point vibrational energy (Hartree): 0.10265
Internal energy at 0 K (Hartree): -344.369744
Internal energy at 298.15 K (Hartree): -344.364725
Enthalpy at 298.15 K (Hartree): -344.363781
Free energy at 298.15 K (Hartree): -344.398293
Heat capacity at 298.15 K (cal/mol K): 19.836
Atomization energy at 0 K (kcal/mol): -1258.2107657921
Atomization energy at 298.15 K (kcal/mol): -1266.615621338
Atomization enthalpy at 298.15 K (kcal/mol): -1273.727808344
Atomization free energy at 298.15 K (kcal/mol): -1171.610758738