Molecule SMILES: C1CC2C3OC3CC2O1
Rotational constants A, B, C (GHz): 2.83418, 1.8101, 1.4995
Dipole moment mu (Debye): 2.2825
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 944.1278
Zero-point vibrational energy (Hartree): 0.162484
Internal energy at 0 K (Hartree): -423.027941
Internal energy at 298.15 K (Hartree): -423.02101
Enthalpy at 298.15 K (Hartree): -423.020065
Free energy at 298.15 K (Hartree): -423.05946
Heat capacity at 298.15 K (cal/mol K): 27.923
Atomization energy at 0 K (kcal/mol): -1862.8539653411
Atomization energy at 298.15 K (kcal/mol): -1875.391595161
Atomization enthalpy at 298.15 K (kcal/mol): -1886.05987567
Atomization free energy at 298.15 K (kcal/mol): -1733.121499663