Molecule SMILES: COC1COC11CC1
Rotational constants A, B, C (GHz): 3.57137, 1.62316, 1.27604
Dipole moment mu (Debye): 2.0897
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1002.0372
Zero-point vibrational energy (Hartree): 0.15221
Internal energy at 0 K (Hartree): -384.88853
Internal energy at 298.15 K (Hartree): -384.88032
Enthalpy at 298.15 K (Hartree): -384.879375
Free energy at 298.15 K (Hartree): -384.921584
Heat capacity at 298.15 K (cal/mol K): 29.843
Atomization energy at 0 K (kcal/mol): -1679.22035909
Atomization energy at 298.15 K (kcal/mol): -1690.066224646
Atomization enthalpy at 298.15 K (kcal/mol): -1700.142136659
Atomization free energy at 298.15 K (kcal/mol): -1559.578238132