Molecule SMILES: CC(C1CO1)C1COC1
Rotational constants A, B, C (GHz): 3.49297, 0.97365, 0.83728
Dipole moment mu (Debye): 2.1062
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1409.1964
Zero-point vibrational energy (Hartree): 0.18188
Internal energy at 0 K (Hartree): -424.17768
Internal energy at 298.15 K (Hartree): -424.168406
Enthalpy at 298.15 K (Hartree): -424.167462
Free energy at 298.15 K (Hartree): -424.212656
Heat capacity at 298.15 K (cal/mol K): 33.593
Atomization energy at 0 K (kcal/mol): -1956.4739155781
Atomization energy at 298.15 K (kcal/mol): -1969.318397299
Atomization enthalpy at 298.15 K (kcal/mol): -1981.1732973271
Atomization free energy at 298.15 K (kcal/mol): -1815.539786741