Molecule SMILES: CC12CC3C(C1)C(O)C23
Rotational constants A, B, C (GHz): 2.59531, 1.7477, 1.41748
Dipole moment mu (Debye): 1.2221
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1018.4465
Zero-point vibrational energy (Hartree): 0.184256
Internal energy at 0 K (Hartree): -387.065257
Internal energy at 298.15 K (Hartree): -387.057562
Enthalpy at 298.15 K (Hartree): -387.056617
Free energy at 298.15 K (Hartree): -387.096784
Heat capacity at 298.15 K (cal/mol K): 32.067
Atomization energy at 0 K (kcal/mol): -2022.603324034
Atomization energy at 298.15 K (kcal/mol): -2036.4392699751
Atomization enthalpy at 298.15 K (kcal/mol): -2048.293542494
Atomization free energy at 298.15 K (kcal/mol): -1879.7609403281