Molecule SMILES: O=C1COCCC2CC12
Rotational constants A, B, C (GHz): 2.17442, 1.90312, 1.19928
Dipole moment mu (Debye): 3.3982
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1060.7259
Zero-point vibrational energy (Hartree): 0.160637
Internal energy at 0 K (Hartree): -423.025263
Internal energy at 298.15 K (Hartree): -423.017391
Enthalpy at 298.15 K (Hartree): -423.016447
Free energy at 298.15 K (Hartree): -423.057793
Heat capacity at 298.15 K (cal/mol K): 30.609
Atomization energy at 0 K (kcal/mol): -1861.1734962391
Atomization energy at 298.15 K (kcal/mol): -1873.12064009
Atomization enthalpy at 298.15 K (kcal/mol): -1883.7895481081
Atomization free energy at 298.15 K (kcal/mol): -1732.07544216