Molecule SMILES: CC1CCC23CCC12O3
Rotational constants A, B, C (GHz): 2.52624, 1.77756, 1.40019
Dipole moment mu (Debye): 2.0039
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1032.772
Zero-point vibrational energy (Hartree): 0.183867
Internal energy at 0 K (Hartree): -387.065354
Internal energy at 298.15 K (Hartree): -387.057471
Enthalpy at 298.15 K (Hartree): -387.056527
Free energy at 298.15 K (Hartree): -387.097204
Heat capacity at 298.15 K (cal/mol K): 32.132
Atomization energy at 0 K (kcal/mol): -2022.6641924071
Atomization energy at 298.15 K (kcal/mol): -2036.3821666561
Atomization enthalpy at 298.15 K (kcal/mol): -2048.237066684
Atomization free energy at 298.15 K (kcal/mol): -1880.024494108