Molecule SMILES: C1OC2C3C4C3C2C4O1
Rotational constants A, B, C (GHz): 3.21314, 2.088, 1.71008
Dipole moment mu (Debye): 2.0047
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0983
HOMO-LUMO gap (Hartree): 0.347
Electronic spatial extent r2 (Bohr^2): 824.3632
Zero-point vibrational energy (Hartree): 0.139912
Internal energy at 0 K (Hartree): -421.777896
Internal energy at 298.15 K (Hartree): -421.772139
Enthalpy at 298.15 K (Hartree): -421.771195
Free energy at 298.15 K (Hartree): -421.807687
Heat capacity at 298.15 K (cal/mol K): 24.957
Atomization energy at 0 K (kcal/mol): -1706.2910973501
Atomization energy at 298.15 K (kcal/mol): -1717.788317248
Atomization enthalpy at 298.15 K (kcal/mol): -1727.271233256
Atomization free energy at 298.15 K (kcal/mol): -1588.8452578921