Molecule SMILES: C1OC11COC2CC12
Rotational constants A, B, C (GHz): 4.06641, 1.95846, 1.62381
Dipole moment mu (Debye): 2.1561
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 813.3726
Zero-point vibrational energy (Hartree): 0.131126
Internal energy at 0 K (Hartree): -383.69833
Internal energy at 298.15 K (Hartree): -383.691816
Enthalpy at 298.15 K (Hartree): -383.690872
Free energy at 298.15 K (Hartree): -383.728886
Heat capacity at 298.15 K (cal/mol K): 25.675
Atomization energy at 0 K (kcal/mol): -1560.210767204
Atomization energy at 298.15 K (kcal/mol): -1570.3437825361
Atomization enthalpy at 298.15 K (kcal/mol): -1579.234330048
Atomization free energy at 298.15 K (kcal/mol): -1452.372090536