Molecule SMILES: CC1C2OC(C)C1C2O
Rotational constants A, B, C (GHz): 2.52929, 1.48572, 1.23555
Dipole moment mu (Debye): 0.698
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1123.1362
Zero-point vibrational energy (Hartree): 0.182662
Internal energy at 0 K (Hartree): -424.201447
Internal energy at 298.15 K (Hartree): -424.192745
Enthalpy at 298.15 K (Hartree): -424.191801
Free energy at 298.15 K (Hartree): -424.234035
Heat capacity at 298.15 K (cal/mol K): 34.43
Atomization energy at 0 K (kcal/mol): -1971.387921981
Atomization energy at 298.15 K (kcal/mol): -1984.59133885
Atomization enthalpy at 298.15 K (kcal/mol): -1996.446238878
Atomization free energy at 298.15 K (kcal/mol): -1828.955301652