Molecule SMILES: OC1CC23OC4C2OC134
Rotational constants A, B, C (GHz): 3.10314, 1.83721, 1.63072
Dipole moment mu (Debye): 1.1436
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 849.2962
Zero-point vibrational energy (Hartree): 0.110695
Internal energy at 0 K (Hartree): -457.566625
Internal energy at 298.15 K (Hartree): -457.559876
Enthalpy at 298.15 K (Hartree): -457.558932
Free energy at 298.15 K (Hartree): -457.597568
Heat capacity at 298.15 K (cal/mol K): 27.421
Atomization energy at 0 K (kcal/mol): -1437.3834105621
Atomization energy at 298.15 K (kcal/mol): -1446.480408535
Atomization enthalpy at 298.15 K (kcal/mol): -1454.777332533
Atomization free energy at 298.15 K (kcal/mol): -1333.7753995721