Molecule SMILES: CC1C2OC3C2OCC13
Rotational constants A, B, C (GHz): 2.84055, 1.86252, 1.50624
Dipole moment mu (Debye): 1.2094
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 940.4045
Zero-point vibrational energy (Hartree): 0.162007
Internal energy at 0 K (Hartree): -423.006809
Internal energy at 298.15 K (Hartree): -423.000038
Enthalpy at 298.15 K (Hartree): -422.999094
Free energy at 298.15 K (Hartree): -423.03763
Heat capacity at 298.15 K (cal/mol K): 28.193
Atomization energy at 0 K (kcal/mol): -1849.593445153
Atomization energy at 298.15 K (kcal/mol): -1862.2314764131
Atomization enthalpy at 298.15 K (kcal/mol): -1872.900384431
Atomization free energy at 298.15 K (kcal/mol): -1719.422978193