Molecule SMILES: C1CC11C2OC3C2OC13
Rotational constants A, B, C (GHz): 3.15116, 1.87811, 1.52028
Dipole moment mu (Debye): 0.4651
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 894.7222
Zero-point vibrational energy (Hartree): 0.137302
Internal energy at 0 K (Hartree): -421.745917
Internal energy at 298.15 K (Hartree): -421.739562
Enthalpy at 298.15 K (Hartree): -421.738618
Free energy at 298.15 K (Hartree): -421.776451
Heat capacity at 298.15 K (cal/mol K): 26.646
Atomization energy at 0 K (kcal/mol): -1686.2239870391
Atomization energy at 298.15 K (kcal/mol): -1697.345956555
Atomization enthalpy at 298.15 K (kcal/mol): -1706.828872563
Atomization free energy at 298.15 K (kcal/mol): -1569.244386768