Molecule SMILES: C1CC1C12OC3C1CC23
Rotational constants A, B, C (GHz): 3.77096, 1.34276, 1.23583
Dipole moment mu (Debye): 1.5907
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1081.3126
Zero-point vibrational energy (Hartree): 0.159583
Internal energy at 0 K (Hartree): -385.784298
Internal energy at 298.15 K (Hartree): -385.776982
Enthalpy at 298.15 K (Hartree): -385.776038
Free energy at 298.15 K (Hartree): -385.816283
Heat capacity at 298.15 K (cal/mol K): 29.494
Atomization energy at 0 K (kcal/mol): -1846.641642817
Atomization energy at 298.15 K (kcal/mol): -1858.938309181
Atomization enthalpy at 298.15 K (kcal/mol): -1869.607217199
Atomization free energy at 298.15 K (kcal/mol): -1717.457620005