Molecule SMILES: CC12CC3(CO)C(O1)C23
Rotational constants A, B, C (GHz): 4.03353, 1.12383, 1.06996
Dipole moment mu (Debye): 2.3598
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1196.2152
Zero-point vibrational energy (Hartree): 0.157799
Internal energy at 0 K (Hartree): -422.958497
Internal energy at 298.15 K (Hartree): -422.949938
Enthalpy at 298.15 K (Hartree): -422.948994
Free energy at 298.15 K (Hartree): -422.99164
Heat capacity at 298.15 K (cal/mol K): 32.859
Atomization energy at 0 K (kcal/mol): -1819.2772303451
Atomization energy at 298.15 K (kcal/mol): -1830.793275513
Atomization enthalpy at 298.15 K (kcal/mol): -1841.4621835311
Atomization free energy at 298.15 K (kcal/mol): -1690.5638392831