Molecule SMILES: CC1OC11COC2CC12
Rotational constants A, B, C (GHz): 3.41116, 1.26145, 1.1545
Dipole moment mu (Debye): 2.1986
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1139.9477
Zero-point vibrational energy (Hartree): 0.158832
Internal energy at 0 K (Hartree): -422.994569
Internal energy at 298.15 K (Hartree): -422.986453
Enthalpy at 298.15 K (Hartree): -422.985509
Free energy at 298.15 K (Hartree): -423.027183
Heat capacity at 298.15 K (cal/mol K): 31.456
Atomization energy at 0 K (kcal/mol): -1841.9127349931
Atomization energy at 298.15 K (kcal/mol): -1853.706766648
Atomization enthalpy at 298.15 K (kcal/mol): -1864.375674666
Atomization free energy at 298.15 K (kcal/mol): -1712.86739167