Molecule SMILES: OC12CC3C4C3C1OC24
Rotational constants A, B, C (GHz): 2.85216, 2.25138, 1.68104
Dipole moment mu (Debye): 2.7878
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 831.7026
Zero-point vibrational energy (Hartree): 0.138344
Internal energy at 0 K (Hartree): -421.79053
Internal energy at 298.15 K (Hartree): -421.784327
Enthalpy at 298.15 K (Hartree): -421.783383
Free energy at 298.15 K (Hartree): -421.820615
Heat capacity at 298.15 K (cal/mol K): 26.823
Atomization energy at 0 K (kcal/mol): -1714.2190460561
Atomization energy at 298.15 K (kcal/mol): -1725.4363969401
Atomization enthalpy at 298.15 K (kcal/mol): -1734.919312948
Atomization free energy at 298.15 K (kcal/mol): -1596.9576942441