Molecule SMILES: OCC12CC3C(C13)C2O
Rotational constants A, B, C (GHz): 2.62096, 1.61543, 1.30578
Dipole moment mu (Debye): 2.5362
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1028.7766
Zero-point vibrational energy (Hartree): 0.159922
Internal energy at 0 K (Hartree): -422.969383
Internal energy at 298.15 K (Hartree): -422.961385
Enthalpy at 298.15 K (Hartree): -422.960441
Free energy at 298.15 K (Hartree): -423.001646
Heat capacity at 298.15 K (cal/mol K): 31.896
Atomization energy at 0 K (kcal/mol): -1826.1082933191
Atomization energy at 298.15 K (kcal/mol): -1837.9763710361
Atomization enthalpy at 298.15 K (kcal/mol): -1848.645279054
Atomization free energy at 298.15 K (kcal/mol): -1696.842694337