Molecule SMILES: CC12CC3CC3C1CO2
Rotational constants A, B, C (GHz): 2.75551, 1.7491, 1.40881
Dipole moment mu (Debye): 1.6759
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1014.589
Zero-point vibrational energy (Hartree): 0.184373
Internal energy at 0 K (Hartree): -387.079753
Internal energy at 298.15 K (Hartree): -387.072126
Enthalpy at 298.15 K (Hartree): -387.071181
Free energy at 298.15 K (Hartree): -387.111292
Heat capacity at 298.15 K (cal/mol K): 31.556
Atomization energy at 0 K (kcal/mol): -2031.699694498
Atomization energy at 298.15 K (kcal/mol): -2045.5783110511
Atomization enthalpy at 298.15 K (kcal/mol): -2057.43258357
Atomization free energy at 298.15 K (kcal/mol): -1888.8648409001