Molecule SMILES: CC12OC1(C)C1OCC21
Rotational constants A, B, C (GHz): 2.39821, 1.78926, 1.36147
Dipole moment mu (Debye): 1.4681
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1024.6969
Zero-point vibrational energy (Hartree): 0.157994
Internal energy at 0 K (Hartree): -422.980175
Internal energy at 298.15 K (Hartree): -422.971841
Enthalpy at 298.15 K (Hartree): -422.970897
Free energy at 298.15 K (Hartree): -423.012645
Heat capacity at 298.15 K (cal/mol K): 32.105
Atomization energy at 0 K (kcal/mol): -1832.880370447
Atomization energy at 298.15 K (kcal/mol): -1844.5376051401
Atomization enthalpy at 298.15 K (kcal/mol): -1855.206513158
Atomization free energy at 298.15 K (kcal/mol): -1703.7446658281