Molecule SMILES: CC1C2C3CC3C(O)C12
Rotational constants A, B, C (GHz): 2.09645, 1.84579, 1.51526
Dipole moment mu (Debye): 1.4031
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1022.7984
Zero-point vibrational energy (Hartree): 0.184315
Internal energy at 0 K (Hartree): -387.056985
Internal energy at 298.15 K (Hartree): -387.048817
Enthalpy at 298.15 K (Hartree): -387.047873
Free energy at 298.15 K (Hartree): -387.089151
Heat capacity at 298.15 K (cal/mol K): 33.09
Atomization energy at 0 K (kcal/mol): -2017.4125695861
Atomization energy at 298.15 K (kcal/mol): -2030.9517037701
Atomization enthalpy at 298.15 K (kcal/mol): -2042.806603798
Atomization free energy at 298.15 K (kcal/mol): -1874.9711641311