Molecule SMILES: C12OC34CC(C3)C4(C1)C2
Rotational constants A, B, C (GHz): 3.22938, 1.84301, 1.84147
Dipole moment mu (Debye): 1.4332
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 867.0798
Zero-point vibrational energy (Hartree): 0.16254
Internal energy at 0 K (Hartree): -385.779898
Internal energy at 298.15 K (Hartree): -385.773938
Enthalpy at 298.15 K (Hartree): -385.772993
Free energy at 298.15 K (Hartree): -385.809649
Heat capacity at 298.15 K (cal/mol K): 27.11
Atomization energy at 0 K (kcal/mol): -1843.8806032171
Atomization energy at 298.15 K (kcal/mol): -1857.028171785
Atomization enthalpy at 298.15 K (kcal/mol): -1867.696452294
Atomization free energy at 298.15 K (kcal/mol): -1713.294725299