Molecule SMILES: CC1OC11COC1(C)C
Rotational constants A, B, C (GHz): 2.66549, 1.24593, 1.1946
Dipole moment mu (Debye): 1.8783
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1205.5874
Zero-point vibrational energy (Hartree): 0.179047
Internal energy at 0 K (Hartree): -424.204273
Internal energy at 298.15 K (Hartree): -424.194389
Enthalpy at 298.15 K (Hartree): -424.193444
Free energy at 298.15 K (Hartree): -424.23867
Heat capacity at 298.15 K (cal/mol K): 36.707
Atomization energy at 0 K (kcal/mol): -1973.1612624151
Atomization energy at 298.15 K (kcal/mol): -1985.622963646
Atomization enthalpy at 298.15 K (kcal/mol): -1997.477236165
Atomization free energy at 298.15 K (kcal/mol): -1831.863805867