Molecule SMILES: CC1(CO1)C1(C)COC1
Rotational constants A, B, C (GHz): 2.4907, 1.40441, 1.24534
Dipole moment mu (Debye): 3.0903
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1135.379
Zero-point vibrational energy (Hartree): 0.180618
Internal energy at 0 K (Hartree): -424.187289
Internal energy at 298.15 K (Hartree): -424.177918
Enthalpy at 298.15 K (Hartree): -424.176974
Free energy at 298.15 K (Hartree): -424.22133
Heat capacity at 298.15 K (cal/mol K): 35.201
Atomization energy at 0 K (kcal/mol): -1962.5036495591
Atomization energy at 298.15 K (kcal/mol): -1975.287262907
Atomization enthalpy at 298.15 K (kcal/mol): -1987.142162935
Atomization free energy at 298.15 K (kcal/mol): -1820.9827998071