Molecule SMILES: OC12COC1CCOC2
Rotational constants A, B, C (GHz): 2.37362, 1.73578, 1.34216
Dipole moment mu (Debye): 1.0166
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1018.156
Zero-point vibrational energy (Hartree): 0.160737
Internal energy at 0 K (Hartree): -460.142903
Internal energy at 298.15 K (Hartree): -460.135118
Enthalpy at 298.15 K (Hartree): -460.134173
Free energy at 298.15 K (Hartree): -460.174948
Heat capacity at 298.15 K (cal/mol K): 30.795
Atomization energy at 0 K (kcal/mol): -1798.3178022361
Atomization energy at 298.15 K (kcal/mol): -1810.318911861
Atomization enthalpy at 298.15 K (kcal/mol): -1820.98719237
Atomization free energy at 298.15 K (kcal/mol): -1668.65938262