Molecule SMILES: C1C2C3OC4COC2C134
Rotational constants A, B, C (GHz): 3.31675, 1.59602, 1.17777
Dipole moment mu (Debye): 1.0674
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1023.7071
Zero-point vibrational energy (Hartree): 0.138639
Internal energy at 0 K (Hartree): -421.836681
Internal energy at 298.15 K (Hartree): -421.829656
Enthalpy at 298.15 K (Hartree): -421.828712
Free energy at 298.15 K (Hartree): -421.86832
Heat capacity at 298.15 K (cal/mol K): 27.486
Atomization energy at 0 K (kcal/mol): -1743.1792139151
Atomization energy at 298.15 K (kcal/mol): -1753.880752401
Atomization enthalpy at 298.15 K (kcal/mol): -1763.363668409
Atomization free energy at 298.15 K (kcal/mol): -1626.893011089