Molecule SMILES: OCC1C2OC3(CC3)C12
Rotational constants A, B, C (GHz): 3.44348, 1.14583, 1.05504
Dipole moment mu (Debye): 1.9905
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1205.6918
Zero-point vibrational energy (Hartree): 0.15842
Internal energy at 0 K (Hartree): -422.953625
Internal energy at 298.15 K (Hartree): -422.945208
Enthalpy at 298.15 K (Hartree): -422.944264
Free energy at 298.15 K (Hartree): -422.986935
Heat capacity at 298.15 K (cal/mol K): 32.461
Atomization energy at 0 K (kcal/mol): -1816.220006497
Atomization energy at 298.15 K (kcal/mol): -1827.825157943
Atomization enthalpy at 298.15 K (kcal/mol): -1838.494065961
Atomization free energy at 298.15 K (kcal/mol): -1687.6114094381