Molecule SMILES: CC12OC3C4OC(C14)C23
Rotational constants A, B, C (GHz): 3.59177, 1.83215, 1.57937
Dipole moment mu (Debye): 1.5943
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 873.506
Zero-point vibrational energy (Hartree): 0.137382
Internal energy at 0 K (Hartree): -421.758724
Internal energy at 298.15 K (Hartree): -421.752455
Enthalpy at 298.15 K (Hartree): -421.75151
Free energy at 298.15 K (Hartree): -421.789018
Heat capacity at 298.15 K (cal/mol K): 26.47
Atomization energy at 0 K (kcal/mol): -1694.260494802
Atomization energy at 298.15 K (kcal/mol): -1705.4364300921
Atomization enthalpy at 298.15 K (kcal/mol): -1714.918718591
Atomization free energy at 298.15 K (kcal/mol): -1577.130292371