Molecule SMILES: C1OC2C1C21COC1
Rotational constants A, B, C (GHz): 5.17142, 1.58209, 1.48701
Dipole moment mu (Debye): 2.2141
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 869.8168
Zero-point vibrational energy (Hartree): 0.130965
Internal energy at 0 K (Hartree): -383.657125
Internal energy at 298.15 K (Hartree): -383.650426
Enthalpy at 298.15 K (Hartree): -383.649481
Free energy at 298.15 K (Hartree): -383.688253
Heat capacity at 298.15 K (cal/mol K): 25.146
Atomization energy at 0 K (kcal/mol): -1534.3542588591
Atomization energy at 298.15 K (kcal/mol): -1544.371185026
Atomization enthalpy at 298.15 K (kcal/mol): -1553.261105029
Atomization free energy at 298.15 K (kcal/mol): -1426.874517339