Molecule SMILES: C1C2OC3C4COC12C34
Rotational constants A, B, C (GHz): 2.68003, 2.33886, 1.66534
Dipole moment mu (Debye): 1.0945
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 840.4824
Zero-point vibrational energy (Hartree): 0.138343
Internal energy at 0 K (Hartree): -421.765772
Internal energy at 298.15 K (Hartree): -421.759644
Enthalpy at 298.15 K (Hartree): -421.758699
Free energy at 298.15 K (Hartree): -421.795883
Heat capacity at 298.15 K (cal/mol K): 26.245
Atomization energy at 0 K (kcal/mol): -1698.6831782341
Atomization energy at 298.15 K (kcal/mol): -1709.947592293
Atomization enthalpy at 298.15 K (kcal/mol): -1719.429880792
Atomization free energy at 298.15 K (kcal/mol): -1581.4381416561