Molecule SMILES: OC12COC11COC1C2
Rotational constants A, B, C (GHz): 2.57737, 1.77795, 1.53982
Dipole moment mu (Debye): 1.2757
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 929.4093
Zero-point vibrational energy (Hartree): 0.135646
Internal energy at 0 K (Hartree): -458.891757
Internal energy at 298.15 K (Hartree): -458.884329
Enthalpy at 298.15 K (Hartree): -458.883384
Free energy at 298.15 K (Hartree): -458.923469
Heat capacity at 298.15 K (cal/mol K): 29.298
Atomization energy at 0 K (kcal/mol): -1641.0640468361
Atomization energy at 298.15 K (kcal/mol): -1651.512071686
Atomization enthalpy at 298.15 K (kcal/mol): -1660.994360185
Atomization free energy at 298.15 K (kcal/mol): -1524.567628495