Molecule SMILES: CC1OC1C1(C)OC1C
Rotational constants A, B, C (GHz): 2.20122, 1.41665, 1.12651
Dipole moment mu (Debye): 2.2326
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.341
Electronic spatial extent r2 (Bohr^2): 1215.3916
Zero-point vibrational energy (Hartree): 0.179062
Internal energy at 0 K (Hartree): -424.198429
Internal energy at 298.15 K (Hartree): -424.188379
Enthalpy at 298.15 K (Hartree): -424.187435
Free energy at 298.15 K (Hartree): -424.233715
Heat capacity at 298.15 K (cal/mol K): 36.913
Atomization energy at 0 K (kcal/mol): -1969.494099819
Atomization energy at 298.15 K (kcal/mol): -1981.8516345561
Atomization enthalpy at 298.15 K (kcal/mol): -1993.706534584
Atomization free energy at 298.15 K (kcal/mol): -1828.754498772