Molecule SMILES: COC(C)C1COCO1
Rotational constants A, B, C (GHz): 3.10864, 1.07588, 0.8854
Dipole moment mu (Debye): 0.812
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1371.0623
Zero-point vibrational energy (Hartree): 0.181553
Internal energy at 0 K (Hartree): -461.35191
Internal energy at 298.15 K (Hartree): -461.34218
Enthalpy at 298.15 K (Hartree): -461.341236
Free energy at 298.15 K (Hartree): -461.387298
Heat capacity at 298.15 K (cal/mol K): 34.571
Atomization energy at 0 K (kcal/mol): -1929.1289558851
Atomization energy at 298.15 K (kcal/mol): -1941.6866659931
Atomization enthalpy at 298.15 K (kcal/mol): -1953.541566021
Atomization free energy at 298.15 K (kcal/mol): -1788.1973370841