Molecule SMILES: OC12CC3C4OC3C1C24
Rotational constants A, B, C (GHz): 3.79296, 1.69371, 1.53037
Dipole moment mu (Debye): 2.1838
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 882.8868
Zero-point vibrational energy (Hartree): 0.138434
Internal energy at 0 K (Hartree): -421.792364
Internal energy at 298.15 K (Hartree): -421.786209
Enthalpy at 298.15 K (Hartree): -421.785265
Free energy at 298.15 K (Hartree): -421.822429
Heat capacity at 298.15 K (cal/mol K): 26.746
Atomization energy at 0 K (kcal/mol): -1715.3698975621
Atomization energy at 298.15 K (kcal/mol): -1726.617368878
Atomization enthalpy at 298.15 K (kcal/mol): -1736.100284886
Atomization free energy at 298.15 K (kcal/mol): -1598.09599557