Molecule SMILES: O=C1CCC11CO1
Rotational constants A, B, C (GHz): 4.20929, 2.75775, 1.92741
Dipole moment mu (Debye): 3.2759
Isotropic polarizability alpha (Bohr^3): 55.14
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 661.7555
Zero-point vibrational energy (Hartree): 0.10069
Internal energy at 0 K (Hartree): -344.433965
Internal energy at 298.15 K (Hartree): -344.427666
Enthalpy at 298.15 K (Hartree): -344.426722
Free energy at 298.15 K (Hartree): -344.464308
Heat capacity at 298.15 K (cal/mol K): 22.892
Atomization energy at 0 K (kcal/mol): -1298.510021281
Atomization energy at 298.15 K (kcal/mol): -1306.111665307
Atomization enthalpy at 298.15 K (kcal/mol): -1313.223852313
Atomization free energy at 298.15 K (kcal/mol): -1213.035765373