Molecule SMILES: COC12CC1OC21CC1
Rotational constants A, B, C (GHz): 2.31229, 1.69716, 1.27061
Dipole moment mu (Debye): 1.2733
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1071.7663
Zero-point vibrational energy (Hartree): 0.157261
Internal energy at 0 K (Hartree): -422.945957
Internal energy at 298.15 K (Hartree): -422.937385
Enthalpy at 298.15 K (Hartree): -422.936441
Free energy at 298.15 K (Hartree): -422.978983
Heat capacity at 298.15 K (cal/mol K): 32.788
Atomization energy at 0 K (kcal/mol): -1811.4082674851
Atomization energy at 298.15 K (kcal/mol): -1822.916155036
Atomization enthalpy at 298.15 K (kcal/mol): -1833.585063054
Atomization free energy at 298.15 K (kcal/mol): -1682.62145787