Molecule SMILES: CC12CCC3(O)C(O1)C23
Rotational constants A, B, C (GHz): 3.2238, 1.53505, 1.33053
Dipole moment mu (Debye): 0.5389
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1020.5964
Zero-point vibrational energy (Hartree): 0.158963
Internal energy at 0 K (Hartree): -422.996367
Internal energy at 298.15 K (Hartree): -422.988478
Enthalpy at 298.15 K (Hartree): -422.987534
Free energy at 298.15 K (Hartree): -423.028015
Heat capacity at 298.15 K (cal/mol K): 32.117
Atomization energy at 0 K (kcal/mol): -1843.0409961751
Atomization energy at 298.15 K (kcal/mol): -1854.977472373
Atomization enthalpy at 298.15 K (kcal/mol): -1865.646380391
Atomization free energy at 298.15 K (kcal/mol): -1713.389479158