Molecule SMILES: CC12OCC34OC(C13)C24
Rotational constants A, B, C (GHz): 3.19507, 1.95205, 1.45035
Dipole moment mu (Debye): 1.3324
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 902.5095
Zero-point vibrational energy (Hartree): 0.135657
Internal energy at 0 K (Hartree): -421.704675
Internal energy at 298.15 K (Hartree): -421.697938
Enthalpy at 298.15 K (Hartree): -421.696994
Free energy at 298.15 K (Hartree): -421.735296
Heat capacity at 298.15 K (cal/mol K): 28.097
Atomization energy at 0 K (kcal/mol): -1660.3442608611
Atomization energy at 298.15 K (kcal/mol): -1671.226521939
Atomization enthalpy at 298.15 K (kcal/mol): -1680.709437947
Atomization free energy at 298.15 K (kcal/mol): -1543.419253873