Molecule SMILES: C1CC23OC4C2OC1C34
Rotational constants A, B, C (GHz): 3.08508, 2.15682, 1.71092
Dipole moment mu (Debye): 1.7183
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 826.5536
Zero-point vibrational energy (Hartree): 0.138512
Internal energy at 0 K (Hartree): -421.743417
Internal energy at 298.15 K (Hartree): -421.737547
Enthalpy at 298.15 K (Hartree): -421.736602
Free energy at 298.15 K (Hartree): -421.773292
Heat capacity at 298.15 K (cal/mol K): 25.512
Atomization energy at 0 K (kcal/mol): -1684.6552145391
Atomization energy at 298.15 K (kcal/mol): -1696.08152592
Atomization enthalpy at 298.15 K (kcal/mol): -1705.563814419
Atomization free energy at 298.15 K (kcal/mol): -1567.2620858371