Molecule SMILES: CC12COC(CCC1)O2
Rotational constants A, B, C (GHz): 2.535, 1.79236, 1.47788
Dipole moment mu (Debye): 1.5679
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1005.6128
Zero-point vibrational energy (Hartree): 0.185071
Internal energy at 0 K (Hartree): -424.25817
Internal energy at 298.15 K (Hartree): -424.250494
Enthalpy at 298.15 K (Hartree): -424.24955
Free energy at 298.15 K (Hartree): -424.289716
Heat capacity at 298.15 K (cal/mol K): 31.502
Atomization energy at 0 K (kcal/mol): -2006.9821149881
Atomization energy at 298.15 K (kcal/mol): -2020.829356091
Atomization enthalpy at 298.15 K (kcal/mol): -2032.684256119
Atomization free energy at 298.15 K (kcal/mol): -1863.895630281