Molecule SMILES: COC1(COC1)CO
Rotational constants A, B, C (GHz): 2.62698, 1.89421, 1.38307
Dipole moment mu (Debye): 2.6027
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 953.1207
Zero-point vibrational energy (Hartree): 0.152341
Internal energy at 0 K (Hartree): -422.03225
Internal energy at 298.15 K (Hartree): -422.023582
Enthalpy at 298.15 K (Hartree): -422.022638
Free energy at 298.15 K (Hartree): -422.065611
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1632.730099807
Atomization energy at 298.15 K (kcal/mol): -1643.287938732
Atomization enthalpy at 298.15 K (kcal/mol): -1653.364478254
Atomization free energy at 298.15 K (kcal/mol): -1513.02460044