Molecule SMILES: CCC12CC3(O)C(O1)C23
Rotational constants A, B, C (GHz): 4.01576, 1.17841, 1.09446
Dipole moment mu (Debye): 0.5329
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1170.788
Zero-point vibrational energy (Hartree): 0.157739
Internal energy at 0 K (Hartree): -422.959795
Internal energy at 298.15 K (Hartree): -422.951406
Enthalpy at 298.15 K (Hartree): -422.950462
Free energy at 298.15 K (Hartree): -422.992535
Heat capacity at 298.15 K (cal/mol K): 32.914
Atomization energy at 0 K (kcal/mol): -1820.0917370271
Atomization energy at 298.15 K (kcal/mol): -1831.7144587251
Atomization enthalpy at 298.15 K (kcal/mol): -1842.3833667431
Atomization free energy at 298.15 K (kcal/mol): -1691.125459838