Molecule SMILES: CC12OC1CC21COC1
Rotational constants A, B, C (GHz): 2.80386, 1.47433, 1.2619
Dipole moment mu (Debye): 2.2158
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1067.5156
Zero-point vibrational energy (Hartree): 0.158099
Internal energy at 0 K (Hartree): -422.967478
Internal energy at 298.15 K (Hartree): -422.959138
Enthalpy at 298.15 K (Hartree): -422.958193
Free energy at 298.15 K (Hartree): -423.000616
Heat capacity at 298.15 K (cal/mol K): 31.504
Atomization energy at 0 K (kcal/mol): -1824.9128886741
Atomization energy at 298.15 K (kcal/mol): -1836.5663583131
Atomization enthalpy at 298.15 K (kcal/mol): -1847.234638822
Atomization free energy at 298.15 K (kcal/mol): -1696.196360067