Molecule SMILES: CC12C3OC1CCC23O
Rotational constants A, B, C (GHz): 2.257, 1.88491, 1.53939
Dipole moment mu (Debye): 0.7923
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 975.8805
Zero-point vibrational energy (Hartree): 0.159363
Internal energy at 0 K (Hartree): -422.993979
Internal energy at 298.15 K (Hartree): -422.985963
Enthalpy at 298.15 K (Hartree): -422.985019
Free energy at 298.15 K (Hartree): -423.025907
Heat capacity at 298.15 K (cal/mol K): 31.875
Atomization energy at 0 K (kcal/mol): -1841.5425046831
Atomization energy at 298.15 K (kcal/mol): -1853.3992872381
Atomization enthalpy at 298.15 K (kcal/mol): -1864.068195256
Atomization free energy at 298.15 K (kcal/mol): -1712.066690186