Molecule SMILES: CC1C2CC3CCC13O2
Rotational constants A, B, C (GHz): 2.30199, 1.876, 1.62147
Dipole moment mu (Debye): 1.8327
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 982.5791
Zero-point vibrational energy (Hartree): 0.184579
Internal energy at 0 K (Hartree): -387.028054
Internal energy at 298.15 K (Hartree): -387.020667
Enthalpy at 298.15 K (Hartree): -387.019723
Free energy at 298.15 K (Hartree): -387.059225
Heat capacity at 298.15 K (cal/mol K): 31.281
Atomization energy at 0 K (kcal/mol): -1999.2581067071
Atomization energy at 298.15 K (kcal/mol): -2013.2873254201
Atomization enthalpy at 298.15 K (kcal/mol): -2025.142225448
Atomization free energy at 298.15 K (kcal/mol): -1856.1923297971